# ABINIT, bibliography.

This document lists all the bibliographical references mentioned in the ABINIT documentation, with link(s) to the Web pages where such references are mentioned, as well as to the bibtex formatted reference.

##### Copyright (C) 1998-2017 ABINIT group (XG,DCA, RC)

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## A

[Abrikosov1975] (bibtex)
A.A. Abrikosov, L.P. Gorkov and E. Dzyaloshinskii, "Methods of quantum field theory in statistical physics", Dover, New-York , (1975).
Referred to in theorydoc_mbt, theorydoc_mbt#1, topic_GW.

[Adler1962] (bibtex)
Stephen L. Adler, "Quantum Theory of the Dielectric Constant in Real Solids", Physical Review 126, 413-420 (1962).
DOI: 10.1103/physrev.126.413.
Referred to in theorydoc_mbt#3, theorydoc_mbt#5.

[Albrecht1998] (bibtex)
S. Albrecht, L. Reining, R. Del Sole and G. Onida, "Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors", Phys. Rev. Lett. 80, 4510–4513 (1998).
DOI: 10.1103/PhysRevLett.80.4510.
Referred to in topic_BSE.

[Allen1976] (bibtex)
P. B. Allen and V. Heine, "Theory of the temperature dependence of electronic band structures", J. of Phys. C: Solid State Physics 9, 2305 (1976).
Referred to in topic_TDepES.

[Allen1978] (bibtex)
P. B. Allen, "New method for solving Boltzmann's equation for electrons in metals", Phys. Rev. B 17, 3725–3734 (1978).
DOI: 10.1103/PhysRevB.17.3725.

[Allen1981] (bibtex)
P. B. Allen and M. Cardona, "Theory of the temperature dependence of the direct gap of germanium", Phys. Rev. B 23, 1495–1505 (1981).
Referred to in topic_TDepES.

[Allen1983] (bibtex)
P. B. Allen and M. Cardona, "Temperature dependence of the direct gap of Si and Ge", Phys. Rev. B 27, 4760–4769 (1983).
Referred to in topic_TDepES.

[Allen1996] (bibtex)
P. B. Allen, "Boltzmann Theory and Resistivity of Metals", in "Quantum Theory of Real Materials", Eds. J. R. Chelikowsky and S. G. Louie, (Klüwer, Boston, 1996), pp. 219-250.

[Allen2013] (bibtex)
P. B. Allen, T. Berlijn, D. A. Casavant and J. M. Soler, "Recovering hidden Bloch character: Unfolding electrons, phonons, and slabs", Phys. Rev. B 87, 085322 (2013).
Referred to in topic_Unfolding.

[Amadon2006] (bibtex)
B. Amadon, S. Biermann, A. Georges and F. Aryasetiawan, "The α-γ Transition of Cerium Is Entropy Driven", Phys. Rev. Lett. 96, 066402 (2006).
DOI: 10.1103/PhysRevLett.96.066402.
Referred to in topic_DMFT.

[Amadon2008] (bibtex)
B. Amadon, F. Lechermann, A. Georges, F. Jollet, T. O. Wehling and A. I. Liechtenstein, "Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals", Phys. Rev. B 77, 205112 (2008).
DOI: 10.1103/PhysRevB.77.205112.
Referred to in bib_acknow.html, topic_DMFT, topic_Wannier, lesson_dmft#1, lesson_dmft#2, lesson_dmft#3, lesson_dmft#4, lesson_ucalc_crpa#1, lesson_ucalc_crpa#2.

[Amadon2008a] (bibtex)
B. Amadon, F. Jollet and M. Torrent, "γ and β cerium: LDA+U calculations of ground-state parameters", Phys. Rev. B 77, 155104 (2008).
DOI: 10.1103/PhysRevB.77.155104.
Referred to in topic_DFT+U, topic_DMFT, lesson_dmft#1, lesson_dmft#3, lesson_ucalc_crpa#1.

[Amadon2012] (bibtex)
B. Amadon, "A self-consistent DFT+DMFT scheme in the projector augmented wave method: applications to cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT+U", J. Phys.: Cond. Matt. 24, 075604 (2012).
URL: http://iopscience.iop.org/article/10.1088/0953-8984/24/7/075604.
Referred to in topic_DMFT, lesson_dmft#1, lesson_dmft#3.

[Amadon2014] (bibtex)
B. Amadon, T. Applencourt and F. Bruneval, "Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium", Phys. Rev. B 89, 125110 (2014).
DOI: 10.1103/PhysRevB.89.125110.
Referred to in topic_CRPA, lesson_ucalc_crpa, lesson_ucalc_crpa#1, lesson_ucalc_crpa#3, lesson_ucalc_crpa#5.

[Amadon2015] (bibtex)
B. Amadon and A. Gerossier, "Comparative analysis of models for the α-γ phase transition in cerium: A DFT+DMFT study using Wannier orbitals", Phys. Rev. B 91, 161103 (2015).
DOI: 10.1103/PhysRevB.91.161103.
Referred to in topic_Wannier.

[Ambrosetti2012] (bibtex)
A. Ambrosetti and P. L. Silvestrelli, "van der Waals interactions in density functional theory using Wannier functions: Improved C6 and C3 coefficients by a different approach", Phys. Rev. B 85, 073101 (2012).
Referred to in topic_vdw.

[Anisimov1991] (bibtex)
V. I. Anisimov and O. Gunnarsson, "Density-functional calculation of effective Coulomb interactions in metals", Phys. Rev. B 43, 7570–7574 (1991).
DOI: 10.1103/PhysRevB.43.7570.
Referred to in topic_DFT+U, topic_DMFT.

[Antonius2014] (bibtex)
G. Antonius, S. Poncé, P. Boulanger, M. Côté and X. Gonze, "Many-Body Effects on the Zero-Point Renormalization of the Band Structure", Phys. Rev. Lett. 112, 215501 (2014).

[Antonius2015] (bibtex)
G. Antonius, S. Poncé, E. Lantagne-Hurtubise, G. Auclair, X. Gonze and M. Côté, "Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure", Phys. Rev. B 92, 085137 (2015).

[Arponen1979] (bibtex)
J. Arponen and E. Pajanne, "Angular correlation in positron annihilation", J. Phys. F 9, 2359 (1979).
DOI: 10.1088/0305-4608/9/12/009.

[Aryasetiawan2004] (bibtex)
F. Aryasetiawan, M. Imada, A. Georges, G. Kotliar, S. Biermann and A. I. Liechtenstein, "Frequency-dependent local interactions and low-energy effective models from electronic structure calculations", Phys. Rev. B 70, 195104– (2004).
DOI: 10.1103/PhysRevB.70.195104.
Referred to in topic_CRPA, lesson_ucalc_crpa#1.

[Aryasetiawan2006] (bibtex)
K. Karlsson, O. Jepsen, F. Aryasetiawan and U. Schönberger, "Calculations of Hubbard U from first-principles", Phys. Rev. B 74, 125106 (2006).
Referred to in lesson_ucalc_crpa#6.

[Audouze2006] (bibtex)
C. Audouze, F. Jollet, M. Torrent and X. Gonze, "Projector augmented-wave approach to density-functional perturbation theory", Phys. Rev. B 73, 235101 (2006).

[Audouze2008] (bibtex)
C. Audouze, F. Jollet, M. Torrent and X. Gonze, "Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms at the density-functional perturbation theory level", Phys. Rev. B 78, 035105 (2008).

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## B

[Bachelet1982] (bibtex)
G.B. Bachelet, D.R. Hamann and M. Schlüter, "Pseudopotentials that work: From H to Pu", Phys. Rev. B 26, 4199–4228 (1982).
DOI: 10.1103/PhysRevB.26.4199.

[Bader1994] (bibtex)
R. F. W. Bader, "Atoms in Molecules: A Quantum Theory", Oxford University Press. ISBN 978-0-19-855865-1, (1994).

[Barbiellini1996] (bibtex)
B. Barbiellini, M. J. Puska, T. Korhonen, A. Harju, T. Torsti and R. M. Nieminen, "Calculation of positron states and annihilation in solids: A density-gradient-correction scheme", Phys. Rev. B 53, 16201 (1996).
DOI: 10.1103/PhysRevB.53.16201.

[Baroni1986] (bibtex)
Stefano Baroni and Raffaele Resta, "Ab initiocalculation of the macroscopic dielectric constant in silicon", Phys. Rev. B 33, 7017-7021 (1986).
URL: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.33.7017.
Referred to in theorydoc_bse#5.

[Baroni1987] (bibtex)
S. Baroni, P. Giannozzi and A. Testa, "Green's-function approach to linear response in solids", Phys. Rev. Lett. 58, 1861–1864 (1987).

[Becke1990] (bibtex)
A. D. Becke and K. E. Edgecombe, "A simple measure of electron localization in atomic and molecular systems", J. Chem. Phys. 92, 5397-5403 (1990).
DOI: 10.1063/1.458517.

[Benedict1998] (bibtex)
L. X. Benedict, E. L. Shirley and R. B. Bohn, "Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation", Phys. Rev. Lett. 80, 4514–4517 (1998).
DOI: 10.1103/PhysRevLett.80.4514.
Referred to in topic_BSE.

[Bengone2000] (bibtex)
M. Alouani, P. Blöchl, O. Bengone and J. Hugel, "Implementation of the projector augmented-wave LDA+U method: Application to the electronic structure of NiO", Phys. Rev. B 62, 16392 (1994).
Referred to in topic_DFT+U.

[Bergeron2016] (bibtex)
Dominic Bergeron and A.-M. S. Tremblay, "Algorithms for optimized maximum entropy and diagnostic tools for analytic continuation", Phys. Rev. E 94, 023303 (2016).
DOI: 10.1103/PhysRevE.94.023303.
Referred to in topic_DMFT, lesson_dmft#3.

[Bieder2014] (bibtex)
J. Bieder and B. Amadon, "Thermodynamics of the α-γ transition in cerium from first principles", Phys. Rev. B 89, 195132 (2014).
DOI: 10.1103/PhysRevB.89.195132.
Referred to in topic_DMFT.

[Blancoa1997] (bibtex)
Miguel A. Blancoa, M. Floreza and M. Bermejo, "Evaluation of the rotation matrices in the basis of real spherical harmonics"", Journal of Molecular Structure (Theochem) 419, 19 (1997).
Referred to in dmatpawu.

[Bloechl1994] (bibtex)
P.E. Blöchl, "Projector augmented-wave method", Phys. Rev. B 50, 17953-17979 (1994).
DOI: 10.1103/PhysRevB.50.17953.
Referred to in lesson_paw1#1.

[Bloechl1994a] (bibtex)
Peter E. Blöchl, O. Jepsen and O. K. Andersen, "Improved tetrahedron method for Brillouin-zone integrations", Phys. Rev. B 49, 16223–16233 (1994).
DOI: 10.1103/PhysRevB.49.16223.
Referred to in topic_ElPhonTransport.

[Bockstedte1997] (bibtex)
M. Bockstedte, A. Kley, J. Neugebauer and M. Scheffler, "Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics", Comp. Phys. Comm. 107, 187 (1997).

[Boronski1986] (bibtex)
E. Boroński and R. M. Nieminen, "Electron-positron density-functional theory", Phys. Rev. B 34, 3820 (1986).
DOI: 10.1103/PhysRevB.34.3820.

[Bottin2008] (bibtex)
F. Bottin, S. Leroux, A. Knyazev and G. Zérah, "Large-scale ab initio calculations based on three levels of parallelization", Comp. Mat. Sci. 42, 329–336 (2008).
Referred to in bib_acknow.html, topic_GWls, topic_parallelism.

[Bousquet2011] (bibtex)
E. Bousquet, N. A. Spaldin and K. T. Delaney, "Unexpectedly Large Electronic Contribution to Linear Magnetoelectricity", Phys. Rev. Lett. 106, 107202 (2011).
DOI: 10.1103/PhysRevLett.106.107202.
Referred to in topic_MagField.

[Bruneval2006] (bibtex)
F. Bruneval, N. Vast and L. Reining, "Effect of self-consistency on quasiparticles in solids", Phys. Rev. B 74, 045102 (2006).
Referred to in bib_acknow.html.

[Bruneval2008] (bibtex)
F. Bruneval and X. Gonze, "Accurate GW self-energies in a plane-wave basis using only a few empty states: Towards large systems", Phys. Rev. B 78, 085125 (2008).
DOI: 10.1103/PhysRevB.78.085125.
Referred to in bib_acknow.html, topic_RPACorrEn.

[Bruneval2012] (bibtex)
F. Bruneval, "Range-Separated Approach to the RPA Correlation Applied to the van der Waals Bond and to Diffusion of Defects", Phys. Rev. Lett. 108, 256403 (2012).
DOI: 10.1103/PhysRevLett.108.256403.
Referred to in topic_RPACorrEn.

[Bruneval2014] (bibtex)
F. Bruneval, J.-P. Crocombette, X. Gonze, B. Dorado, M. Torrent and F. Jollet, "Consistent treatment of charged systems within periodic boundary conditions: The projector augmented-wave and pseudopotential methods revisited", Phys. Rev. B 89, 045116 (2014).
DOI: 10.1103/PhysRevB.89.045116.
Referred to in topic_Coulomb, topic_Verification.

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## C

[Calloni2005] (bibtex)
A. Calloni, A. Dupasquier, R. Ferragut, P. Folegati, M.M. Iglesias, I. Makkonen and M.J. Puska, "Positron localization effects on the Doppler broadening of the annihilation line: Aluminum as a case study", Phys. Rev. B 72, 054112 (2005).

[Campillo1998] (bibtex)
I. Campillo, J. M. Pitarke and A. G. Eguiluz, "Electronic stopping power of aluminum crystal", Phys. Rev. B 58, 10307 - 10314 (1998).
DOI: 10.1103/PhysRevB.58.10307.
Referred to in topic_RandStopPow.

[Cappellini1993] (bibtex)
G. Cappellini, R. Del Sole, L. Reining and F. Bechstedt, "Model dielectric function for semiconductors", Phys. Rev. B 47, 9892–9895 (1993).
DOI: 10.1103/PhysRevB.47.9892.
Referred to in topic_BSE.

[Caracas2007] (bibtex)
R. Caracas and R.E. Cohen, "Prediction of polar ordered oxynitride perovskites", J. Appl. Phys. Lett. 91, 092902 (2007).
DOI: 10.1063/1.2776370.
Referred to in topic_nonlinear.

[Caracas2007a] (bibtex)
R. Caracas and R.E. Cohen, "Post-perovskite phase in selected sesquioxides from density-functional calculations", Phys. Rev. B 76, 184101 (2007).
Referred to in topic_nonlinear.

[Caracas2008] (bibtex)
R. Caracas, "Dynamical Instabilities of Ice X", Phys. Rev. Lett. 101, 085502 (2008).
DOI: 10.1103/PhysRevLett.101.085502.
Referred to in topic_nonlinear.

[Casida1998] (bibtex)
Mark E. Casida, Christine Jamorski, Kim C. Casida and Dennis R. Salahub, "Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold", J. Chem. Phys. 108, 4439 (1998).
DOI: 10.1063/1.475855.
Referred to in lesson_tddft#1, lesson_tddft#2, lesson_tddft#3, lesson_tddft#4.

[Casida1998a] (bibtex)
Mark E. Casida, Kim C. Casida and Dennis R. Salahub, "Excited-state potential energy curves from time-dependent density-functional theory: A cross section of formaldehyde's 1A1 manifold", International Journal of Quantum Chemistry 70, 933 (1998).
Referred to in lesson_tddft#1.

[Cococcioni2005] (bibtex)
M. Cococcioni and S. de Gironcoli, "Linear response approach to the calculation of the effective interaction parameters in the LDA+U method", Phys. Rev. B 71, 035105 (2005).
DOI: 10.1103/PhysRevB.71.035105.
Referred to in topic_CRPA.

[Coleman2015] (bibtex)
Piers Coleman, "Introduction to Many-Body Physics" (Cambridge University Press, , 2015).
Referred to in lesson_dmft#1.

[Czyzyk1994] (bibtex)
M. T. Czyzyk and G. A. Sawatzky, "Local-density functional and on-site correlations: The electronic structure of La2CuO4 and LaCuO3", Phys. Rev. B 49, 14211 (1994).
Referred to in topic_DFT+U.

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## D

[Daubechies1992] (bibtex)
I. Daubechies, "10 Lectures on Wavelets" (Society for Industrial and Applied Mathematics (SIAM, 3600 Market Street, Floor 6, Philadelphia, PA 19104), , 1992).

[Dion2004] (bibtex)
M. Dion, H. Rydberg, E. Schröder, D. C. Langreth and B. I. Lundqvist, "Van der Waals Density Functional for General Geometries", Phys. Rev. Lett. 92, 246401 (2004).
DOI: 10.1103/PhysRevLett.92.246401.
Referred to in topic_vdw.

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## E

[Espejo2012] (bibtex)
C. Espejo, T. Rangel, Y. Pouillon, A. H. Romero and X. Gonze, "Wannier functions approach to van der Waals} interactions in ABINIT", Comp. Phys. Comm. 183, 480 (2012).
Referred to in topic_vdw.

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## F

[Fetter1971] (bibtex)
A.L. Fetter and J.D. Walecka, "Quantum Theory of Many-Particle Systems", McGraw-Hill, New York , (1971).
Referred to in theorydoc_mbt, theorydoc_mbt#1, topic_GW.

[Folegati2007] (bibtex)
P. Folegati, I. Makkonen, R. Ferragut and M.J. Puska, "Analysis of electron-positron momentum spectra of metallic alloys as supported by first-principles calculations", Phys. Rev. B 75, 054201 (2007).

[Fresard1997] (bibtex)
Raymond Frésard and Gabriel Kotliar, "Interplay of Mott transition and ferromagnetism in the orbitally degenerate Hubbard model", Phys. Rev. B 56, 12909 (1997).
Referred to in lesson_dmft#3.

[Freund1995] (bibtex)
R. W. Freund and N. M. Nachtigal, "Software for simplified Lanczos and QMR algorithms", Applied Numerical Mathematics 19, 319 (1995).
DOI: 10.1016/0168-9274(95)00089-5.
Referred to in topic_GWls.

[Fuchs1999] (bibtex)
M. Fuchs and M. Scheffler, "Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory", Comp. Phys. Comm. 119, 67 - 98 (1999).
DOI: 10.1016/S0010-4655(98)00201-X.

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## G

[Garrity2014] (bibtex)
K.F. Garrity, J.W. Bennett, K.M. Rabe and D. Vanderbilt, "Pseudopotentials for high-throughput DFT calculations", Comp. Mat. Sci. 81, 446 - 452 (2014).
DOI: 10.1016/j.commatsci.2013.08.053.

[Geneste2012] (bibtex)
G. Geneste, M. Torrent, F. Bottin and P. Loubeyre, "Strong Isotope Effect in Phase II of Dense Solid Hydrogen and Deuterium", Phys. Rev. Lett. 109, 155303 (2012).
Referred to in topic_PIMD.

[Geneste2015] (bibtex)
G. Geneste, A. Ottochian, J. Hermet and G. Dezanneau, "Proton transport in barium stannate: classical, semi-classical and quantum regimes", Phys. Chem. Chem. Phys. 17, 19104 (2015).
Referred to in topic_PIMD.

[Geneste2016] (bibtex)
G. Geneste, B. Amadon, M. Torrent and G. Dezanneau, unpublished (2016).
Referred to in lesson_ucalc_crpa#1.

[Genovese2008] (bibtex)
L. Genovese, L. Neelov, S. Goedecker, T. Deutsch, S. Alireza Ghasemi, A. Willand, D. Caliste, O. Zilberberg, M. Rayson, A. Bergman and R. Schneider, "Daubechies wavelets as a basis set for density functional pseudopotential calculations", J. Chem. Phys. 129, 014109 (2008).
Referred to in topic_Wavelets.

[Genovese2009] (bibtex)
L. Genovese, M. Ospici, T. Deutsch, J.-F. Méhaut, A. Neelov and S. Goedecker, "Density Functional Theory calculation on many-cores hybrid CPU-GPU architectures in hybrid architecture", J. Chem. Phys. 131, 034103 (2009).

[Georges1996] (bibtex)
A. Georges, G. Kotliar, W. Krauth and M.J. Rozenberg, "Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions", Rev. Mod. Phys. 68, 13–125 (1996).
DOI: 10.1103/RevModPhys.68.13.
Referred to in topic_DMFT, lesson_dmft#1.

[Georges2004] (bibtex)
A. Georges, "Strongly Correlated Electron Materials: Dynamical Mean-Field Theory and Electronic Structure", AIP Conf. Proc. 715, 3–74 (2004).
DOI: 10.1063/1.1800733.
Referred to in topic_DMFT.

[Giannozzi2009] (bibtex)
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari and R.M. Wentzcovitch, "QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials", J. Phys.: Cond. Matt. 21, 395502 (2009).
URL: http://iopscience.iop.org/article/10.1088/0953-8984/21/39/395502.
Referred to in topic_Coulomb.

[Giantomassi2011] (bibtex)
M. Giantomassi, M. Stankovski, R. Shaltaf, M. Gruning, F. Bruneval, P. Rinke and G.M. Rignanese, "Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications", Physica Status Solidi B 248, 275–289 (2011).
DOI: 10.1002/pssb.201046094.
Referred to in topic_BSE, topic_GWls.

[Gillet2013] (bibtex)
Y. Gillet, M. Giantomassi and X. Gonze, "First-principles study of excitonic effects in Raman intensities", Phys. Rev. B 88, 094305 (2013).
DOI: 10.1103/PhysRevB.88.094305.
Referred to in topic_nonlinear.

[Gillet2015] (bibtex)
Y. Gillet, M. Giantomassi and X. Gonze, "Efficient Interpolation Technique for Bethe-Salpeter Calculation of Optical Spectra", Comput. Phys. Comm. 203C, 83-93 (2016).
DOI: 10.1016/j.cpc.2016.02.008.
Referred to in topic_BSE.

[Gillet2017] (bibtex)
Yannick Gillet, Stefan Kontur, Matteo Giantomassi, Claudia Draxl and Xavier Gonze, "Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction", Scientific Reports 7, 7344 (2017).
Referred to in topic_nonlinear.

[Godby1989] (bibtex)
R. W. Godby and R. J. Needs, "Metal-insulator transition in Kohn-Sham theory and quasiparticle theory", Phys. Rev. Lett. 62, 1169 (1989).
DOI: 10.1103/PhysRevLett.62.1169.
Referred to in topic_SelfEnergy.

[Goedecker1996] (bibtex)
S. Goedecker, M. Teter and J. Hütter, "Separable dual-space Gaussian pseudopotentials", Phys. Rev. B 54, 1703–1710 (1996).
Referred to in ixc.

[Gonze1991] (bibtex)
X. Gonze, R. Stumpf and M. Scheffler, "Analysis of separable potentials", Phys. Rev. B 44, 8503–8513 (1991).
DOI: 10.1103/PhysRevB.44.8503.

[Gonze1995] (bibtex)
X. Gonze, "Adiabatic density-functional perturbation theory", Phys. Rev. A 52, 1096–1114 (1995).
DOI: 10.1103/PhysRevA.52.1096.

[Gonze1997] (bibtex)
X. Gonze, "First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm", Phys. Rev. B 55, 10337–10354 (1997).
Referred to in bib_acknow.html.

[Gonze1997a] (bibtex)
X. Gonze and C. Lee, "Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory", Phys. Rev. B 55, 10355 (1997).
Referred to in bib_acknow.html, topic_PhononBands, topic_Phonons.

[Gonze2002] (bibtex)
X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty and D.C. Allan, "First-principles computation of material properties : the ABINIT software project", Comp. Mat. Science 25, 478–492 (2002).
Referred to in bib_acknow.html.

[Gonze2005] (bibtex)
X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida and D.R. Hamann an D.C. Allan, "A brief introduction to the ABINIT software package", Zeit. Kristallogr 220, 558-562 (2005).
Referred to in bib_acknow.html, lesson_gw1, lesson_gw2.

[Gonze2009] (bibtex)
X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Côté, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi, S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M.J. Verstraete, G. Zerah and J.W. Zwanziger, "ABINIT: First-Principle approach to material and nanosystem properties", Comp. Phys. Comm. 180, 2582-2615 (2009).
Referred to in bib_acknow.html, topic_ElPhonInt, topic_GWls.

[Gonze2011] (bibtex)
X. Gonze, P. Boulanger and M. Côté, "Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure.", Annalen der Physik 523, 168 (2011).
Referred to in topic_TDepES.

[Gonze2016] (bibtex)
X. Gonze, F. Jollet, F. Abreu Araujo, D. Adams, B. Amadon, T. Applencourt, C. Audouze, J.-M. Beuken, J. Bieder, A. Bokhanchuk, E. Bousquet, F. Bruneval, D. Caliste, M. Côté, F. Dahm, F. Da Pieve, M. Delaveau, M. Di Gennaro, B. Dorado, C. Espejo, G. Geneste, L. Genovese, A. Gerossier, M. Giantomassi, Y. Gillet, D.R. Hamann, L. He, G. Jomard, J. Laflamme Janssen, S. Le Roux, A. Levitt, A. Lherbier, F. Liu, I. Lukacevic, A. Martin, C. Martins, M.J.T. Oliveira, S. Poncé, Y. Pouillon, T. Rangel, G.-M. Rignanese, A.H. Romero, B. Rousseau, O. Rubel, A.A. Shukri, M. Stankovski, M. Torrent, M.J. Van Setten, B. Van troeye, M.J. Verstraete, D. Waroquier, J. Wiktor, B. Xue, A. Zhou and J.W. Zwanziger, "Recent developments in the ABINIT software package", Computer Physics Communications 205, 106 (2016).
DOI: 10.1016/j.cpc.2016.04.003.
Referred to in bib_acknow.html, topic_Berry, topic_ElPhonInt, topic_RPACorrEn, lesson_dmft#3.

[Grimme2006] (bibtex)
S. Grimme, "Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction", J. Comput. Chem. 27, 1787 (2006).
Referred to in topic_vdw.

[Grimme2010] (bibtex)
S. Grimme, J. Anthony, S. Ehrlich and H. Krieg, "A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D)} for the 94 elements H-Pu", J. Chem. Phys. 132, 154104 (2010).
Referred to in topic_vdw.

[Grimme2010a] (bibtex)
S. Grimme, S. Ehrlich and L. Goerigk, "Effect of the Damping Function in Dispersion Corrected Density Functional Theory", J. Comput. Chem. 32, 1456-1465 (2011).
Referred to in topic_vdw.

[Grimvall1981] (bibtex)
G. Grimvall, "The electron phonon interaction in metals" (North-Holland, Amsterdam, 1981).

[Gruning2009] (bibtex)
Myrta Grüning, Andrea Marini and Xavier Gonze, "Exciton-Plasmon States in Nanoscale Materials: Breakdown of the {Tamm−Dancoff} Approximation", Nano Lett. 9, 2820-2824 (2009).
URL: http://pubs.acs.org/doi/abs/10.1021/nl803717g.
Referred to in theorydoc_bse#3.

[Gull2011] (bibtex)
E. Gull, A.J. Millis, A. I. Liechtenstein, A.N. Rubtsov, M. Troyer and P. Werner, "Continuous-time Monte Carlo methods for quantum impurity models", Rev. Mod. Phys. 83, 349–404 (2011).
DOI: 10.1103/RevModPhys.83.349.
Referred to in topic_DMFT, lesson_dmft#3.

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## H

[Hamann1979] (bibtex)
D.R. Hamann, M. Schlüter and C. Chiang, "Norm-Conserving Pseudopotentials", Phys. Rev. Lett. 43, 1494–1497 (1979).
DOI: 10.1103/PhysRevLett.43.1494.

[Hamann1989] (bibtex)
D. R. Hamann, "Generalized norm-conserving pseudopotentials", Phys. Rev. B 40, 2980–2987 (1989).
DOI: 10.1103/PhysRevB.40.2980.

[Hamann2005] (bibtex)
D. R. Hamann, X. Wu, K. M. Rabe and D. Vanderbilt, "Metric tensor formulation of strain in density-functional perturbation theory", Phys. Rev. B 71, 035117 (2005).
Referred to in bib_acknow.html, topic_Elastic.

[Hamann2013] (bibtex)
D. R. Hamann, "Optimized norm-conserving Vanderbilt pseudopotentials", Phys. Rev. B 88, 085117 (2013).
DOI: 10.1103/PhysRevB.88.085117.
Referred to in bib_acknow.html.

[Harju2013] (bibtex)
A. Harju, T. Siro, F. Federici Canova, S. Hakala and T. Rantalaiho, "Computational Physics on Graphics Processing Units", Lecture Notes in Computer Science 7782, 3–26 (2013).

[Harl2010] (bibtex)
J. Harl, L. Schimka and G. Kresse, "Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids", Phys. Rev. B 81, 115126 (2010).
DOI: 10.1103/PhysRevB.81.115126.
Referred to in topic_RPACorrEn.

[Hartwigsen1998] (bibtex)
C. Hartwigsen, S. Goedecker and J. Hütter, "Relativistic separable dual-space Gaussian pseudopotentials from H to Rn", Phys. Rev. B 58, 3641–3662 (1998).

[Haydock1980] (bibtex)
R. Haydock, "The recursive solution of the Schrödinger equation", Comp. Phys. Comm. 20, 11 - 16 (1980).
DOI: 10.1016/0010-4655(80)90101-0.
Referred to in topic_BSE.

[He2014] (bibtex)
L. He, F. Liu, G. Hautier, M. J. T. Oliveira, M. A. L. Marques, F. D. Vila, J. J. Rehr, G.-M. Rignanese and A. Zhou, "Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations", Phys. Rev. B 89, 064305 (2014).
DOI: 10.1103/PhysRevB.89.064305.

[Hedin1965] (bibtex)
L. Hedin, "New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem", Phys. Rev. A 139, 796 (1965).
Referred to in theorydoc_mbt#2, theorydoc_mbt#3, topic_BSE, topic_SelfEnergy.

[Hellwege1985] (bibtex)
K.-H. Hellwege and J.L. Olsen (Eds.), "Electrical Resistivity, Thermoelectrical Power and Optical Properties", vol.15b (Springer, Berlin Heidelberg, 1985).

[Henkelman2000] (bibtex)
G. Henkelman and H. Jónsson, "Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points", The Journal of chemical physics 113, 9978–9985 (2000).
Referred to in topic_TransPath.

[Hermet2009] (bibtex)
P. Hermet, M. Veithen and P. Ghosez, "Raman scattering intensities in BaTiO(3) and PbTiO(3) prototypical ferroelectrics from density functional theory.", J. Phys. : Condens. Matter 21, 215901 (2009).
DOI: 10.1088/0953-8984/21/21/215901.
Referred to in topic_nonlinear.

[Hohenberg1964] (bibtex)
P. Hohenberg and W. Kohn, "Inhomogeneous Electron Gas", Phys. Rev. 136, B864–B871 (1964).
DOI: 10.1103/PhysRev.136.B864.

[Holzwarth2001] (bibtex)
N.A.W. Holzwarth, A.R. Tackett and G.E. Matthews, "A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: ATOMPAW for generating atom-centered functions", Comp. Phys. Comm. 135, 329 (2001).

[Hughes1996] (bibtex)
J. L. P. Hughes and J. E. Sipe, "Calculation of second-order optical response in semiconductors", Phys. Rev. B 53, 10751–10763 (1996).
DOI: 10.1103/PhysRevB.53.10751.

[Hybertsen1985] (bibtex)
Mark S. Hybertsen and Steven G. Louie, "First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators", Phys. Rev. Lett. 55, 1418-1421 (1985).
DOI: 10.1103/physrevlett.55.1418.
Referred to in theorydoc_mbt#4.

[Hybertsen1986] (bibtex)
M. S. Hybertsen and S. G. Louie, "Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies", Phys. Rev. B 34, 5390 (1986).
DOI: 10.1103/PhysRevB.34.5390.
Referred to in theorydoc_mbt#4, theorydoc_mbt#9, topic_SelfEnergy.

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## J

[Janssen2015] (bibtex)
J. Laflamme Janssen, B. Rousseau and M. Côté, "Efficient dielectric matrix calculations using the Lanczos algorithm for fast many-body G0W0 implementations", Phys. Rev. B 91, 125120 (2015).
DOI: 10.1103/PhysRevB.91.125120.
Referred to in topic_GWls.

[Jia2017] (bibtex)
Yongchao Jia, Samuel Poncé, Anna Miglio, Masayoshi Mikami and Xavier Gonze, "Assessment of First-Principles and Semiempirical Methodologies for Absorption and Emission Energies of Ce3+-Doped Luminescent Materials", Adv. Optical Mater. 5, 1600997 (2017).
Referred to in topic_DeltaSCF.

[Jollet2009] (bibtex)
F. Jollet, G. Jomard, B. Amadon, J.P. Crocombette and D. Torumba, "Hybrid functional for correlated electrons in the projector augmented-wave formalism: Study of multiple minima for actinide oxides", Phys. Rev. B 80, 235109 (2009).
Referred to in topic_xc.

[Jollet2014] (bibtex)
F. Jollet, M. Torrent and N. Holzwarth, "Generation of Projector Augmented-Wave atomic data: a 71 element validated table in the XML format", Comp. Phys. Comm. 185, 1246-1254 (2014).
Referred to in topic_PAW.

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## K

[Kawasuso2005] (bibtex)
A. Kawasuso, M. Yoshikawa, H. Itoh, T. Chiba, T. Higuchi, K. Betsuyaku, F. Redmann and R. Krause-Rehberg, "Electron-positron momentum distributions associated with isolated silicon vacancies in 3 C-Si C", Phys. Rev. B 72, 045204 (2005).

[Kingsmith1993] (bibtex)
R. D. King-Smith and D. Vanderbilt, "Theory of polarization of crystalline solids", Phys. rev. B 47, 1651–1654 (1993).

[Kohn1965] (bibtex)
W. Kohn and L. J. Sham, "Self-Consistent Equations Including Exchange and Correlation Effects", Phys. Rev. 140, A1133–A1138 (1965).
DOI: 10.1103/PhysRev.140.A1133.

[Kolos1960] (bibtex)
W. Kolos and C.C.J. Roothaan, "Accurate Electronic Wave Functions for the H2 Molecule", Rev. Mod. Phys. 32, 219 (1960).

[Kotliar2006] (bibtex)
G. Kotliar, S. Y. Savrasov, K. Haule, V. S. Oudovenko, O. Parcollet and C. A. Marianetti, "Electronic structure calculations with dynamical mean-field theory", Rev. Mod. Phys. 78, 865–951 (2006).
DOI: 10.1103/RevModPhys.78.865.
Referred to in topic_DMFT, lesson_dmft#1.

[Kresse1999] (bibtex)
G. Kresse and D. Joubert, "From ultrasoft pseudopotentials to the projector augmented-wave method", Phys. Rev. B 59, 1758–1775 (1999).
DOI: 10.1103/PhysRevB.59.1758.
Referred to in lesson_paw1#1.

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## L

[Laflamme2016] (bibtex)
J. Laflamme Janssen, Y. Gillet, S. Poncé, A. Martin, M. Torrent and X. Gonze, "Precise Effective Masses from Density Functional Perturbation Theory", Phys. Rev. B 93, 205147 (2016).
Referred to in bib_acknow.html, topic_EffMass.

[Lebegue2003] (bibtex)
DOI: 10.1103/physrevb.67.155208.
Referred to in theorydoc_mbt#10.

[Lebegue2010] (bibtex)
S. Lebègue, J. Harl, T. Gould, J. G. Ángyán, G. Kresse and J. F. Dobson, "Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation", Phys. Rev. Lett. 105, 196401 (2010).
Referred to in topic_RPACorrEn.

[Lechermann2006] (bibtex)
A. Georges, A. Poteryaev, S. Biermann, M. Posternak, A. Yamasaki, F. Lechermann and O. K. Andersen, "Dynamical mean-field theory using Wannier functions: A flexible route to electronic structure calculations of strongly correlated materials", Phys. Rev. B 74, 125120 (2006).
Referred to in lesson_dmft#3, lesson_ucalc_crpa#5.

[Lee1995] (bibtex)
C. Lee and X. Gonze, "Ab-initio calculation of the thermodynamic properties and atomic temperature factors of SiO2 α-quartz and stishovite", Phys. Rev. B 51, 8610 (1995).
Referred to in bib_acknow.html, topic_PhononBands, topic_Temperature.

[Lejaeghere2014] (bibtex)
K. Lejaeghere, V. Van Speybroeck, G. Van Oost and S. Cottenier, "Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals", Crit. Rev. Solid State Mater. Sci. 39, 1 (2014).

[Levitt2015] (bibtex)
A. Levitt and M. Torrent, "Parallel eigensolvers in plane-wave Density Functional Theory", Comp. Phys. Comm. 187, 98–105 (2015).
Referred to in topic_parallelism.

[Liechtenstein1995] (bibtex)
A. I. Liechtenstein, V. I. Anisimov and J. Zaanen, "Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators", Phys. Rev. B 52, R5467–R5470 (1995).
DOI: 10.1103/PhysRevB.52.R5467.
Referred to in topic_DFT+U, topic_DMFT.

[Lindhard1954] (bibtex)
J. Lindhard, "On the properties of a gas of charged particles", Mat. Fys. Medd. Dan. Vid. Selsk. 28, 8 (1954).
Referred to in topic_RandStopPow.

[Luttinger1955] (bibtex)
J.M. Luttinger and W. Kohn, "Motion of Electrons and Holes in Perturbed Periodic Fields", Phys. Rev. 97, 869–883 (1955).
DOI: 10.1103/PhysRev.97.869.
Referred to in topic_EffMass.

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## M

[Ma2015] (bibtex)
Pui-Wai Ma and S. L. Dudarev, "Constrained density functional for noncollinear magnetism", Phys. Rev. B 91, 054420 (2015).
Referred to in topic_MagMom.

[Maintz2012] (bibtex)
S. Maintz, B. Eck and R. Dronskowski, "Speeding up plane-wave electronic-structure calculations using graphics-processing units", Comp. Phys. Comm. 182, 1421–1427 (2012).

[Marek2014] (bibtex)
A. Marek, V. Blum, R. Johanni, V. Havu, B. Lang, T. Auckenthaler, A. Heinecke, H.-J. Bungartz and H. Lederer, "The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science", J. Phys.: Cond. Matt. 26, 1–15 (2014).

[Marques2012] (bibtex)
M. A. L. Marques, M. J. T. Oliveira and T. Burnus, "Libxc: A library of exchange and correlation functionals for density functional theory", Comput. Phys. Commun. 183, 2272–2281 (2012).
DOI: 10.1016/j.cpc.2012.05.007.

[Marx1996] (bibtex)
D. Marx and M. Parrinello, "Ab initio path integral molecular dynamics: Basic ideas", J. Chem. Phys. 104, 4077 (1996).
Referred to in topic_PIMD.

[Mattuck1976] (bibtex)
R.D. Mattuck, "A Guide to Feynman Diagrams in the Many-body Problem" (Dover Publications, Incorporated, , 1976).
URL: http://books.google.co.uk/books?id=pe-v8zfxE68C.
Referred to in theorydoc_mbt, theorydoc_mbt#1.

[Mecholsky2014] (bibtex)
N.A. Mecholsky, L. Resca, I.L. Pegg and M. Fornari, "Theory of band warping and its effects on thermoelectronic transport properties", Phys. Rev. B 89, 155131 (2014).
DOI: 10.1103/PhysRevB.89.155131.
Referred to in topic_EffMass.

[Medeiros2014] (bibtex)
Paulo V. C. Medeiros, Sven Stafström and Jonas Björk, "Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: Retaining an effective primitive cell band structure by band unfolding", Phys. Rev. B 89, 041407 (2014).
Referred to in topic_Unfolding.

[Methfessel1989] (bibtex)
M. Methfessel and T. Paxton, "High-precision sampling for Brillouin-Zone integration in metals", Phys. Rev. B 40, 3616 (1989).
Referred to in occopt.

[Mills1994] (bibtex)
G. Mills and H. Jónsson, "Quantum and thermal effects in H2 dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems", Phys. Rev. Lett. 72, 1124 (1994).
Referred to in topic_TransPath.

[Miyake2000] (bibtex)
T. Miyake and F. Aryasetiawan, "Efficient algorithm for calculating noninteracting frequency-dependent linear response functions", Phys. Rev. B 61, 7172-7175 (2000).
DOI: 10.1103/physrevb.61.7172.
Referred to in theorydoc_mbt#7.

[Momma2011] (bibtex)
K. Momma and F. Izumi, "VESTA3 for three-dimensional visualization of crystal, volumetric and morphology data", J. Appl. Crystallogr. 44, 1272–1276 (2011).

[Moscaconte2007] (bibtex)
A. Mosca Conte, "Quantum mechanical modeling of nano magnetism", PhD thesis (SISSA, Trieste Italy, 2007).
URL: http://hdl.handle.net/20.500.11767/3935.
Referred to in topic_MagMom.

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## N

[Nieminen1985] (bibtex)
R. M. Nieminen, E. Boroński and L. J. Lantto, "Two-component density-functional theory: Application to positron states", Phys. Rev. B 32, 1377 (1985).
DOI: 10.1103/PhysRevB.32.1377.

[Nunes2001] (bibtex)
R. W. Nunes and X. Gonze, "Berry-phase treatment of the homogeneous electric field perturbation in insulators", Phys. Rev. B 63, 155107 (2001).
Referred to in topic_Berry.

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## O

[Ong2013] (bibtex)
S.P. Ong, W.D. Richards, A. Jain, G. Hautier, M. Kocher, S. Cholia, D. Gunter, V.L. Chevrier, K.A. Persson and G. Ceder, "Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis", Comp. Mat. Sci. 68, 314 - 319 (2013).
DOI: 10.1016/j.commatsci.2012.10.028.

[Onida2002] (bibtex)
G. Onida, L. Reining and A. Rubio, "Electronic excitations: density-functional versus many-body Green's-function approaches", Rev. Mod. Phys. 74, 601–659 (2002).
DOI: 10.1103/RevModPhys.74.601.
Referred to in theorydoc_bse, theorydoc_bse#2, theorydoc_mbt#1, theorydoc_mbt#2, topic_BSE, topic_GW.

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## P

[Payne1992] (bibtex)
M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias and J. D. Joannopoulos, "Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients", Rev. Mod. Phys. 64, 1045–1097 (1992).
DOI: 10.1103/RevModPhys.64.1045.
Referred to in topic_BSE.

[Perdew1981] (bibtex)
J.P. Perdew and A. Zunger, "Self-interaction correction to density-functional approximations for many-electron systems", Phys. Rev. B 23, 5048 (1981).
Referred to in ixc.

[Perrot1979] (bibtex)
F. Perrot, "Gradient correction to the statistical electronic free energy at non-zero temperatures: Application to equation-of-state calculations", Phys. Rev. A 20, 586-594 (1979).
Referred to in topic_Recursion.

[Petrilli1998] (bibtex)
Helena M. Petrilli, Peter E. Blöchl, Peter Blaha and Karlheinz Schwarz, "Electric-field-gradient calculations using the projector augmented wave method", Phys. Rev. B 57, 14690–14697 (1998).
DOI: 10.1103/PhysRevB.57.14690.
Referred to in topic_EFG.

[Pickard2001] (bibtex)
Chris J. Pickard and Francesco Mauri, "All-electron magnetic response with pseudopotentials: NMR chemical shifts", Phys. Rev. B 63, 245101 (2001).
DOI: 10.1103/PhysRevB.63.245101.
Referred to in topic_EFG.

[Pickett1988] (bibtex)
Henry Krakauer, Warren E. Pickett and Philip B. Allen, "Smooth Fourier interpolation of periodic functions", Phys. Rev. B 38, 2721 (1988).
Referred to in einterp.

[Ponce2014] (bibtex)
S. Poncé, G. Antonius, P. Boulanger, E. Cannuccia, A. Marini, M. Côté and X. Gonze, "Verification of first-principles codes: Comparison of total energies, phonon frequencies, electron–phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo", Comp. Mat. Sci. 83, 341 - 348 (2014).
Referred to in bib_acknow.html, topic_TDepES, topic_Verification, lesson_tdepes.

[Ponce2014a] (bibtex)
S. Poncé, G. Antonius, Y. Gillet, P. Boulanger, J. Laflamme Janssen, A. Marini, M. Côté and X. Gonze, "Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation", Phys. Rev. B 90, 214304 (2014).
Referred to in topic_TDepES, lesson_tdepes.

[Ponce2015] (bibtex)
S. Poncé, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete and X. Gonze, "Temperature dependence of the electronic structure of semiconductors and insulators", J. Chem. Phys. 143, 102813 (2015).
Referred to in bib_acknow.html, topic_TDepES, lesson_tdepes.

[Popescu2010] (bibtex)
V. Popescu and A. Zunger, "Effective Band Structure of Random Alloys", Phys. Rev. Lett. 104, 236403 (2010).
Referred to in topic_Unfolding.

[Popescu2012] (bibtex)
V. Popescu and A. Zunger, "Extracting E versus k effective band structure from supercell calculations on alloys and impurities", Phys. Rev. B 85, 085201 (2012).
Referred to in topic_Unfolding.

[Pouillon2011] (bibtex)
Y. Pouillon, J. -M. Beuken, T. Deutsch, M. Torrent and X. Gonze, "Organizing software growth and distributed development: the case of ABINIT", Comput. Sci. Eng. 13, 62 (2011).

[Profeta2003] (bibtex)
M. Profeta, F. Mauri and C. J. Pickard, "Accurate First Principles Prediction of 17 O NMR Parameters in SiO2: Assignment of the Zeolite Ferrierite Spectrum", J. Am. Chem. Soc. 125, 541 (2003).
DOI: 10.1021/ja027124r.
Referred to in topic_EFG.

[Puska1994] (bibtex)
M. J. Puska and R. M. Nieminen, "Theory of positrons in solids and on solid surfaces", Rev. Mod. Phys. 66, 841 (1994).
DOI: 10.1103/RevModPhys.66.841.

[Puska1995] (bibtex)
M. J. Puska, A. P. Seitsonen and R. M. Nieminen, "Electron-positron Car-Parrinello methods: Self-consistent treatment of charge densities and ionic relaxations", Phys. Rev. B 52, 10947 (1995).
DOI: 10.1103/PhysRevB.52.10947.

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## R

[Rangel2016] (bibtex)
T. Rangel, D. Caliste, L. Genovese and M. Torrent, "A wavelet-based Projector Augmented-Wave (PAW) method: Reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set", Computer Physics Communication 208, 1-8 (2016).
Referred to in topic_Wavelets.

[Rappe1990] (bibtex)
A.M. Rappe, K.M. Rabe, E.S. Kaxiras and J.D. Joannopoulos, "Optimized pseudopotentials", Phys. Rev. B 41, 1227–1230 (1990).
DOI: 10.1103/PhysRevB.41.1227.

[Rauch2011] (bibtex)
C. Rauch, I. Makkonen and F. Tuomisto, "Identifying vacancy complexes in compound semiconductors with positron annihilation spectroscopy: A case study of InN", Phys. Rev. B 84, 125201 (2011).

[Resta1994] (bibtex)
R. Resta, "Macroscopic polarization in crystalline dielectrics: the geometric phase approach", Rev. Mod. Phys. 66, 899–915 (1994).
Referred to in topic_Berry.

[Restrepo2009] (bibtex)
O. D. Restrepo, K. Varga and S. T. Pantelides, "First-principles calculations of electron mobilities in silicon: Phonon and Coulomb scattering", App. Phys. Lett. 94, (2009).
DOI: 10.1063/1.3147189.

[Rieger1999] (bibtex)
M. Rieger, L. Steinbeck, I. D. White, H. N. Rojas and R. W. Godby, "The GW space-time method for the self-energy of large systems", Comp. Phys. Comm. 117, 211–228 (1999).
DOI: 10.1016/S0010-4655(98)00174-X.
Referred to in topic_GWls.

[Rohlfing2000] (bibtex)
M. Rohlfing and S.G. Louie, "Electron-hole excitations and optical spectra from first principles", Phys. Rev. B 62, 4927–4944 (2000).
DOI: 10.1103/PhysRevB.62.4927.

[Romanperez2009] (bibtex)
G. Román-Pérez and J.M. Soler, "Efficient Implementation of a Van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes", Phys. Rev. Lett. 103, 096102 (2009).
DOI: 10.1103/PhysRevLett.103.096102.
Referred to in topic_vdw.

[Rostgaard2006] (bibtex)
C. Rostgaard, "Exact exchange in density functional calculations", Masters thesis (Technical University of Denmark, Lyngby, 2006).
URL: https://wiki.fysik.dtu.dk/gpaw/_downloads/rostgaard_master.pdf.

[Rubel2014] (bibtex)
O. Rubel, A. Bokhanchuk, S. J. Ahmed and E. Assmann, "Unfolding the band structure of disordered solids: from bound states to high-mobility Kane fermions", Phys. Rev. B 90, 115202 (2014).
Referred to in topic_Unfolding.

[Rutishauser1970] (bibtex)
H. Rutishauser, "Simultaneous iteration method for symmetric matrices", Numerische Mathematik 16, 205–223 (1970).

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## S

[Sakuma2013] (bibtex)
R. Sakuma and F. Aryasetiawan, "First-principles calculations of dynamical screened interactions for the transition metal oxides MO (M=Mn, Fe, Co, Ni)", Phys. Rev. B 87, 165118 (2013).
DOI: 10.1103/PhysRevB.87.165118.
Referred to in topic_CRPA, lesson_ucalc_crpa#3, lesson_ucalc_crpa#5.

[Savin1992] (bibtex)
A. Savin, O. Jepsen, J. Flad, O. K. Andersen, H. Preuss and H. G. von Schnering, "Electron Localization in Solid-State Structures of the Elements: the Diamond Structure", Angewandte Chemie International Edition in English 31, 187–188 (1992).
DOI: 10.1002/anie.199201871.

[Savrasov1996] (bibtex)
S.Y. Savrasov and D.Y. Savrasov, "Electron-phonon interactions and related physical properties of metals from linear-response theory", Phys. Rev. B 54, 16487 (1996).

[Sharma2003] (bibtex)
S. Sharma, J. K. Dewhurst and C. Ambrosch-Draxl, "Linear and second-order optical response of III-V monolayer superlattices", Phys. Rev. B 67, 165332 (2003).
DOI: 10.1103/PhysRevB.67.165332.

[Sharma2004] (bibtex)
S. Sharma and C. Ambrosch-Draxl, "Second-Harmonic Optical Response from First Principles", Phys. Scripta 2004, 128 (2004).
URL: http://iopscience.iop.org/article/10.1238/Physica.Topical.109a00128.

[Shih2012] (bibtex)
B.-C. Shih, Y. Zhang, W. Zhang and P. Zhang, "Screened Coulomb interaction of localized electrons in solids from first principles", Phys. Rev. B 85, 045132 (2012).
DOI: 10.1103/PhysRevB.85.045132.
Referred to in topic_CRPA.

[Shishkin2006] (bibtex)
DOI: 10.1103/physrevb.74.035101.
Referred to in theorydoc_mbt#7.

[Silvestrelli2008] (bibtex)
P. L. Silvestrelli, "van der Waals Interactions in DFT Made Easy by Wannier Functions", Phys. Rev. Lett. 100, 053002 (2008).
Referred to in topic_vdw.

[Silvestrelli2009] (bibtex)
P. L. Silvestrelli, "van der Waals Interactions in Density Functional Theory Using Wannier Functions", J. Phys. Chem. A 113, 5224 (2009).
Referred to in topic_vdw.

[Silvestrelli2013] (bibtex)
P. L. Silvestrelli, "van der Waals interactions in density functional theory by combining the quantum harmonic oscillator-model with localized Wannier functions", J. Chem. Phys. 139, 054106 (2013).
Referred to in topic_vdw.

[Sipe1993] (bibtex)
J. E. Sipe and E. Ghahramani, "Nonlinear optical response of semiconductors in the independent-particle approximation", Phys. Rev. B 48, 11705–11722 (1993).
DOI: 10.1103/PhysRevB.48.11705.

[Snyder2008] (bibtex)
G. J. Snyder and E. S. Toberer, "Complex thermoelectric materials", Nature Materials 7, 105–114 (2008).

[Souza2002] (bibtex)
I. Souza, J. Íñiguez and D. Vanderbilt, "First-Principles Approach to Insulators in Finite Electric Fields", Phys. Rev. Lett. 89, 117602 (2002).
Referred to in topic_Berry.

[Sterne1991] (bibtex)
P.A. Sterne and J.H. Kaiser, "First-principles calculation of positron lifetimes in solids", Phys. Rev. B 43, 13892 (1991).

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## T

[Torrent2008] (bibtex)
Marc Torrent, François Jollet, François Bottin, Gilles Zérah and Xavier Gonze, "Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure", Computational Materials Science 42, 337 - 351 (2008).
DOI: 10.1016/j.commatsci.2007.07.020.
Referred to in bib_acknow.html, topic_PAW, lesson_paw1#1.

[Tran2009] (bibtex)
F. Tran and P. Blaha, "Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential", Phys. Rev. Lett. 102, 226401 (2009).
DOI: 10.1103/PhysRevLett.102.226401.

[Tremblay2017] (bibtex)
André-Marie Tremblay, "Problème à N-corps", Notes de cours, available here (2017).
URL: https://www.physique.usherbrooke.ca/pages/en/node/3436.
Referred to in lesson_dmft#1.

[Troullier1991] (bibtex)
N. Troullier and J.L. Martins, "Efficient pseudopotentials for plane-wave calculation", Phys. Rev. B 43, 1993 (1991).

[Tuckerman1996] (bibtex)
M. E. Tuckerman, D. Marx, M. L. Klein and M. Parrinello, "Efficient and general algorithms for path integral Car–Parrinello molecular dynamics", J. Chem. Phys. 104, 5579 (1996).
Referred to in topic_PIMD.

[Tuomisto2013] (bibtex)
F. Tuomisto and I. Makkonen, "Defect identification in semiconductors with positron annihilation: Experiment and theory", Rev. Mod. Phys. 85, 1583 (2013).
DOI: 10.1103/RevModPhys.85.1583.

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## U

[Uehara2000] (bibtex)
Kentaro Uehara and John S. Tse, "Calculations of transport properties with the linearized augmented plane-wave method", Phys. Rev. B 61, 1639 (2000).
Referred to in einterp.

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## V

[Vanderbilt1998] (bibtex)
D. Vanderbilt and R. D. King-Smith, "Electronic polarization in the ultrasoft pseudopotential formalism", arXiv/cond-mat 9801177 (1998).
URL: https://arxiv.org/abs/cond-mat/9801177.

[Vantroeye2016] (bibtex)
B. Van Troeye, M. Torrent and X. Gonze, "Interatomic force constants including the DFT-D dispersion contribution", Phys. Rev. B 93, 144304 (2016).
Referred to in bib_acknow.html.

[Vasiliev1998] (bibtex)
I. Vasiliev, S. Ogut and J. R. Chelikowsky, "Ab initio Excitation Spectra and Collective Electronic Response in Atoms and Clusters", Phys. Rev. Lett. 82, 1919 (1999).
DOI: 10.1103/PhysRevLett.82.1919.
Referred to in lesson_tddft#1.

[Vaugier2012] (bibtex)
L. Vaugier, H. Jiang and S. Biermann, "Hubbard U and Hund exchange J in transition metal oxides: Screening versus localization trends from constrained random phase approximation", Phys. Rev. B 86, 165105 (2012).
Referred to in lesson_ucalc_crpa#3, lesson_ucalc_crpa#5.

[Veithen2002] (bibtex)
M. Veithen, X. Gonze and Ph. Ghosez, "Electron localization: Band-by-band decomposition and application to oxides", Physical Review B - Condensed Matter and Materials Physics 66, 235113:1-10 (2002).
Referred to in topic_Phonons.

[Veithen2005] (bibtex)
M. Veithen, X. Gonze and Ph. Ghosez, "Nonlinear optical susceptibilities, Raman efficiencies, and electrooptic tensors from first–principles density functional theory", Phys. Rev. B 71, 125107 (2005).
DOI: 10.1103/PhysRevB.71.125107.
Referred to in bib_acknow.html, topic_nonlinear.

[Veithen2005a] (bibtex)
M. Veithen and Ph. Ghosez, "Temperature dependence of the electro-optic tensor and refractive indices of Ba Ti O 3 from first principles", Phys. Rev. B 71, 132101 (2005).
DOI: 10.1103/PhysRevB.71.132101.
Referred to in topic_nonlinear.

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## W

[Wang1998] (bibtex)
L.-W. Wang, L. Bellaiche, S.-H. Wei and A. Zunger, "Majority Representation of Alloy Electronic States", Phys. Rev. Lett. 80, 4725 (1998).
Referred to in topic_Unfolding.

[Wang2013] (bibtex)
H. Wang, A. D. LaLonde, Y. Pei and G. J. Snyder, "The Criteria for Beneficial Disorder in Thermoelectric Solid Solutions", Adv. Funct. Mater. 23, 1586–1596 (2013).

[Waroquiers2013] (bibtex)
D. Waroquiers, A. Lherbier, A. Miglio, M. Stankovski, S. Poncé, M.J.T. Oliveira, M. Giantomassi, G.-M. Rignanese and X. Gonze, "Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory", Phys. Rev. B 87, 075121 (2013).

[Weinan2007] (bibtex)
E. Weinan, W. Ren and E. Vanden-Eijnden, "Simplified and improved string method for computing the minimum energy paths in barrier-crossing events", The Journal of Chemical Physics 126, 164103 (2007).
Referred to in topic_TransPath.

[Werner2006] (bibtex)
P. Werner, A. Comanac, L. de Medici, M. Troyer and A.J. Millis, "Continuous-Time Solver for Quantum Impurity Models", Phys. Rev. Lett. 97, 076405 (2006).
DOI: 10.1103/PhysRevLett.97.076405.
Referred to in topic_DMFT.

[Wiktor2013] (bibtex)
J. Wiktor, G. Jomard, M. Torrent and M. Bertolus, "Electronic structure investigation of energetics and positron lifetimes of fully relaxed monovacancies with various charge states in 3C-SiC and 6H-SiC", Phys. Rev. B 87, 235207 (2013).
DOI: 10.1103/PhysRevB.87.235207.
Referred to in topic_positron.

[Wiktor2014] (bibtex)
J. Wiktor, X. Kerbiriou, G. Jomard, S. Esnouf, M.-F. Barthe and M. Bertolus, "Positron annihilation spectroscopy investigation of vacancy clusters in silicon carbide: Combining experiments and electronic structure calculations", Phys. Rev. B 89, 155203 (2014).
Referred to in topic_positron.

[Wiktor2014a] (bibtex)
J. Wiktor, M.-F. Barthe, G. Jomard, M. Torrent, M. Freyss and M. Bertolus, "Coupled experimental and DFT+U investigation of positron lifetimes in UO2", Phys. Rev. B 90, 184101 (2014).
Referred to in topic_positron.

[Wiktor2014b] (bibtex)
J. Wiktor, G. Jomard and M. Bertolus, "Electronic structure calculations of positron lifetimes in SiC: Self-consistent schemes and relaxation effect", Nucl. Instrum. Meth. 327, 63 (2014).
DOI: 10.1016/j.nimb.2013.09.050.
Referred to in topic_positron.

[Wiktor2015] (bibtex)
J. Wiktor, G. Jomard and M. Torrent, "Two-component density functional theory within the projector augmented-wave approach: Accurate and self-consistent computations of positron lifetimes and momentum distributions", Phys. Rev. B 92, 125113 (2015).
DOI: 10.1103/PhysRevB.92.125113.
Referred to in topic_positron.

[Wiser1963] (bibtex)
Nathan Wiser, "Dielectric Constant with Local Field Effects Included", Phys. Rev. 129, 62-69 (1963).
DOI: 10.1103/physrev.129.62.
Referred to in theorydoc_mbt#3.

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## X

[Xu2014] (bibtex)
B. Xu and M. J. Verstraete, "First Principles Explanation of the Positive Seebeck Coefficient of Lithium", Phys. Rev. Lett. 112, 196603 (2014).
DOI: 10.1103/PhysRevLett.112.196603.

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## Z

[Zhou2006] (bibtex)
Y. Zhou, Y. Saad, M.L. Tiago and J.R. Chelikowsky, "Parallel self-consistent-field calculations via Chebyshev-filtered subspace acceleration", Phys. Rev. E 74, 066704 (2006).
DOI: 10.1103/PhysRevE.74.066704.

[Zhou2006a] (bibtex)
Y. Zhou, Y. Saad, M.L Tiago and J. R. Chelikowsky, "Self-consistent-field calculations using Chebyshev-filtered subspace iteration", J. Comp. Phys. 219, 172–184 (2006).

[Ziman1960] (bibtex)
J. M. Ziman, "Electrons and phonons" (Oxford University Press, , 1960).

[Zwanziger2008] (bibtex)
J. W. Zwanziger and M. Torrent, "First-Principles Calculation of Electric Field Gradients in Metals, Semiconductors, and Insulators", Applied Magnetic Resonance 33, 447–456 (2008).
DOI: 10.1007/s00723-008-0080-1.
Referred to in topic_EFG.

[Zwanziger2009] (bibtex)
J. W. Zwanziger, "Computation of Mössbauer isomer shifts from first principles", Journal of Physics: Condensed Matter 21, 195501 (2009).
DOI: 10.1088/0953-8984/21/19/195501.
Referred to in topic_EFG.

[Zwanziger2009a] (bibtex)
J. W. Zwanziger, "First-principles study of the nuclear quadrupole resonance parameters and orbital ordering in LaTiO3", Phys. Rev. B 79, 033112 (2009).
DOI: 10.1103/PhysRevB.79.033112.
Referred to in topic_EFG.

[Zwanziger2012] (bibtex)
J.W. Zwanziger, J. Galbraith, Y. Kipouros, M. Torrent, M. Giantomassi and X. Gonze, "Finite homogeneous electric fields in the projector augmented wave formalism: Applications to linear and nonlinear response", Comput. Mater. Sci. 58, 113–118 (2012).
Referred to in topic_Berry.