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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. The bibtex file is available here.

Abrikosov1975¶

A.A. Abrikosov, L.P. Gorkov, E. Dzyaloshinskii
Methods of quantum field theory in statistical physics
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Adamo1998¶

Carlo Adamo, Vincenzo Barone
Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The m $PW$ and m $PW1PW$ models
The Journal of Chemical Physics 108, 664-675 (1998)
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Adamo1999¶

Carlo Adamo, Vincenzo Barone
Toward reliable density functional methods without adjustable parameters: The PBE0 model
The Journal of Chemical Physics 110, 6158-6170 (1999)
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Adamo2002¶

Carlo Adamo, Vincenzo Barone
Physically motivated density functionals with improved performances: The modified Perdew–Burke–Ernzerhof model
The Journal of Chemical Physics 116, 5933-5940 (2002)
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Adamson1998¶

Ross D Adamson, Peter M.W Gill, John A Pople
Empirical density functionals
Chemical Physics Letters 284, 6-11 (1998)
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Adler1962¶

Stephen L. Adler
Quantum Theory of the Dielectric Constant in Real Solids
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Al-Lehaibi1987¶

Abdrabuh Al-Lehaibi, James C. Swihart, William H. Butler, Frank J. Pinski
Electron-phonon interaction effects in tantalum
Phys. Rev. B 36, 4103–4111 (1987)
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Albrecht1998¶

Stefan Albrecht, Lucia Reining, Rodolfo Del Sole, Giovanni Onida
Ab InitioCalculation of Excitonic Effects in the Optical Spectra of Semiconductors
Phys. Rev. Lett. 80, 4510-4513 (1998)
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Alfe1999¶

Dario Alfè
Ab initio molecular dynamics, a simple algorithm for charge extrapolation
Computer Physics Communications 118, 31-33 (1999)
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Allen1972¶

Philip B. Allen
Neutron Spectroscopy of Superconductors
Phys. Rev. B 6, 2577–2579 (1972)
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Allen1975¶

P. B. Allen, R. C. Dynes
Transition temperature of strong-coupled superconductors reanalyzed
Phys. Rev. B 12, 905-922 (1975)
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Allen1976¶

P B Allen, V Heine
Theory of the temperature dependence of electronic band structures
J. Phys. C: Solid State Phys. 9, 2305-2312 (1976)
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Allen1976b¶

Philip B. Allen
Fermi-surface harmonics: A general method for nonspherical problems. Application to Boltzmann and Eliashberg equations
Phys. Rev. B 13, 1416–1427 (1976)
URL: https://link.aps.org/doi/10.1103/PhysRevB.13.1416

Allen1978¶

P. B. Allen
New method for solving Boltzmann’s equation for electrons in metals
Phys. Rev. B 17, 3725-3734 (1978)
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Allen1981¶

P. B. Allen, M. Cardona
Theory of the temperature dependence of the direct gap of germanium
Phys. Rev. B 23, 1495-1505 (1981)
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Allen1983¶

P. B. Allen, M. Cardona
Temperature dependence of the direct gap of Si and Ge
Phys. Rev. B 27, 4760-4769 (1983)
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Allen1983a¶

Philip B. Allen, Božidar Mitrović
Theory of Superconducting Tc
Elsevier (1983)isbn: 9780126077377
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Allen1983b¶

Allen P. B.
A Tetrahedron Method for Doubly Constrained Brillouin Zone Integrals Application to Silicon Optic Phonon Decay
physica status solidi (b) 120, 529-538 (1983)
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Allen1983c¶

Philip B. Allen, Božidar Mitrović
Theory of Superconducting Tc
Academic Press (1983)
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Allen1987¶

Philip B. Allen
Theory of thermal relaxation of electrons in metals
Phys. Rev. Lett. 59, 1460–1463 (1987)
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Allen1987a¶

M. P. Allen, D. J. Tildesley
Computer Simulation of Liquids
Oxford University Press (1987)

Allen1996¶

Philip B. Allen
Boltzmann Theory and Resistivity of Metals
Springer US (1996)
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Allen2013¶

P. B. Allen, T. Berlijn, D. A. Casavant, J. M. Soler
Recovering hidden Bloch character: Unfolding electrons, phonons, and slabs
Phys. Rev. B 87, 085322 (2013)
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Amadon2006¶

B. Amadon, S. Biermann, A. Georges, F. Aryasetiawan
The α−γ Transition of Cerium Is Entropy Driven
Phys. Rev. Lett. 96, 066402 (2006)
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Amadon2008¶

B. Amadon, F. Lechermann, A. Georges, F. Jollet, T. O. Wehling, A. I. Lichtenstein
Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
Phys. Rev. B 77, 205112 (2008)
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Amadon2008a¶

B. Amadon, F. Jollet, M. Torrent
γ and β cerium: LDA+U calculations of ground-state parameters
Phys. Rev. B 77, 155104 (2008)
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Amadon2012¶

B Amadon
A self-consistent DFT + DMFT scheme in the projector augmented wave method: Applications to cerium, $Ce_2O_3$ and Pu2O3with the Hubbard I solver and comparison to DFT +U
J. Phys.: Condens. Matter 24, 075604 (2012)
URL: https://doi.org/10.1088/0953-8984/24/7/075604

Amadon2014¶

Bernard Amadon, Thomas Applencourt, Fabien 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)
URL: https://doi.org/10.1103/physrevb.89.125110

Amadon2015¶

Bernard Amadon, Alexis 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)
URL: https://doi.org/10.1103/physrevb.91.161103

Amadon2016¶

Bernard Amadon
First-principles DFT+DMFT calculations of structural properties of actinides: Role of Hund’s exchange, spin-orbit coupling, and crystal structure
Phys. Rev. B 94, 115148 (2016)
DOI: https://doi.org/10.1103/PhysRevB.94.115148

Ambrosetti2012¶

A. Ambrosetti, P. L. Silvestrelli
van der Waals interactions in density functional theory using Wannier functions: Improved $C_6$ and $C_3$ coefficients by a different approach
Phys. Rev. B 85, 073101 (2012)
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Andrinopoulos2011¶

Lampros Andrinopoulos, Nicholas D. M. Hine, Arash A. Mostofi
Calculating dispersion interactions using maximally localized Wannier functions
The Journal of Chemical Physics 135, 154105 (2011)
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Anglade2008¶

P.-M. Anglade, X. Gonze
Preconditioning of self-consistent-field cycles in density-functional theory: The extrapolar method
Phys. Rev. B 78, 045126 (2008)
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Angyan2006¶

János G Ángyán, Iann Gerber, Martijn Marsman
Spherical harmonic expansion of short-range screened Coulomb interactions
Journal of Physics A: Mathematical and General 39, 8613 (2006)
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Anisimov1991¶

V. I. Anisimov, O. Gunnarsson
Density-functional calculation of effective Coulomb interactions in metals
Phys. Rev. B 43, 7570-7574 (1991)
URL: https://doi.org/10.1103/physrevb.43.7570

Anisimov1991a¶

Vladimir I. Anisimov, Jan Zaanen, Ole K. Andersen
Band theory and Mott insulators: Hubbard U instead of Stoner I
Phys. Rev. B 44, 943–954 (1991)
URL: https://link.aps.org/doi/10.1103/PhysRevB.44.943

Antipov2012¶

A. E. Antipov, I. S. Krivenko, V. I. Anisimov, A. I. Lichtenstein, A. N. Rubtsov
Role of rotational symmetry in the magnetism of a multiorbital model
Phys. Rev. B 86, 155107 (2012)
URL: https://link.aps.org/doi/10.1103/PhysRevB.86.155107

Antonius2014¶

G. Antonius, S. Poncé, P. Boulanger, M. Côté, X. Gonze
Many-Body Effects on the Zero-Point Renormalization of the Band Structure
Phys. Rev. Lett. 112, 215501 (2014)
URL: https://doi.org/10.1103/physrevlett.112.215501

Antonius2015¶

G. Antonius, S. Poncé, E. Lantagne-Hurtubise, G. Auclair, X. Gonze, 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)
URL: https://doi.org/10.1103/physrevb.92.085137

Arias1992¶

T. A. Arias, M. C. Payne, J. D. Joannopoulos
Ab initio molecular-dynamics techniques extended to large-length-scale systems
Phys. Rev. B 45, 1538-1549 (1992)
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Armiento2005¶

R. Armiento, A. E. Mattsson
Functional designed to include surface effects in self-consistent density functional theory
Phys. Rev. B 72, 085108 (2005)
URL: http://dx.doi.org/10.1103/physrevb.72.085108

Arnaud2000¶

B. Arnaud, M. Alouani
All-electron projector-augmented-wave $GW$ approximation: Application to the electronic properties of semiconductors
Phys. Rev. B 62, 4464–4476 (2000)
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Arnaud2013¶

B. Arnaud, Y. Giret
Electron Cooling and Debye-Waller Effect in Photoexcited Bismuth
Phys. Rev. Lett. 110, 016405 (2013)
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Arponen1979¶

J Arponen, E Pajanne
Angular correlation in positron annihilation
J. Phys. F: Met. Phys. 9, 2359-2376 (1979)
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Arponen1979a¶

J Arponen, E Pajanne
Electron liquid in collective description. III. Positron annihilation
Annals of Physics 121, 343 - 389 (1979)
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Aryasetiawan2004¶

F. Aryasetiawan, M. Imada, A. Georges, G. Kotliar, S. Biermann, A. I. Lichtenstein
Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
Phys. Rev. B 70, 195104 (2004)
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Aryasetiawan2006¶

F. Aryasetiawan, K. Karlsson, O. Jepsen, U. Schönberger
Calculations of Hubbard U from first-principles
Phys. Rev. B 74, 125106 (2006)
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Ashcroft1976¶

N. W. Ashcroft, D. Mermin
Sol. State Phys.
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Audouze2006¶

Christophe Audouze, François Jollet, Marc Torrent, Xavier Gonze
Projector augmented-wave approach to density-functional perturbation theory
Phys. Rev. B 73, 235101 (2006)
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Audouze2008¶

Christophe Audouze, François Jollet, Marc Torrent, Xavier 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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Aulbur2001¶

Wilfried G. Aulbur, Lars Jönsson, John W. Wilkins
Quasiparticle Calculations in Solids
Academic Press (2000)
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Bachelet1982¶

G. B. Bachelet, D. R. Hamann, M. Schlüter
Pseudopotentials that work: From H to Pu
Phys. Rev. B 26, 4199-4228 (1982)
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Bader1994¶

R.F.W. Bader
Atoms in Molecules: A Quantum Theory
Clarendon Press (1994)
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Baldereschi1988¶

Alfonso Baldereschi, Stefano Baroni, Raffaele Resta
Band Offsets in Lattice-Matched Heterojunctions: A Model and First-Principles Calculations for GaAs/AlAs
Phys. Rev. Lett. 61, 734–737 (1988)
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Barbiellini1995¶

B. Barbiellini, M. J. Puska, T. Torsti, R. M. Nieminen
Gradient correction for positron states in solids
Phys. Rev. B 51, 7341–7344 (1995)
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Barbiellini1996¶

B. Barbiellini, M. J. Puska, T. Korhonen, A. Harju, T. Torsti, R. M. Nieminen
Calculation of positron states and annihilation in solids: A density-gradient-correction scheme
Phys. Rev. B 53, 16201-16213 (1996)
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Baroni1986¶

Stefano Baroni, Raffaele Resta
Ab initiocalculation of the macroscopic dielectric constant in silicon
Phys. Rev. B 33, 7017-7021 (1986)
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Baroni1987¶

Stefano Baroni, Paolo Giannozzi, Andrea Testa
Green’s-function approach to linear response in solids
Phys. Rev. Lett. 58, 1861-1864 (1987)
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Baroni2001¶

Stefano Baroni, Stefano de Gironcoli, Andrea Dal Corso, Paolo Giannozzi
Phonons and related crystal properties from density-functional perturbation theory
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Barth1972¶

U von Barth, L Hedin
A local exchange-correlation potential for the spin polarized case. i
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Bassani1975¶

G.F. Bassani, G.P. Parravicini
Electronic states and optical transitions in solids
Pergamon Press (1975)isbn: 9780080168463
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Bechstedt1992¶

F. Bechstedt, R. Del Sole, G. Cappellini, Lucia Reining
An efficient method for calculating quasiparticle energies in semiconductors
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Becke1986¶

A. D. Becke
Density functional calculations of molecular bond energies
The Journal of Chemical Physics 84, 4524-4529 (1986)
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Becke1986a¶

A. D. Becke
On the large-gradient behavior of the density functional exchange energy
The Journal of Chemical Physics 85, 7184-7187 (1986)
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Becke1988¶

A. D. Becke
Density-functional exchange-energy approximation with correct asymptotic behavior
Phys. Rev. A 38, 3098-3100 (1988)
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Becke1990¶

A. D. Becke, K. E. Edgecombe
A simple measure of electron localization in atomic and molecular systems
The Journal of Chemical Physics 92, 5397-5403 (1990)
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Becke1997¶

Axel D. Becke
Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
The Journal of Chemical Physics 107, 8554-8560 (1997)
URL: http://dx.doi.org/10.1063/1.475007

Becke2006¶

Axel D. Becke, Erin R. Johnson
A simple effective potential for exchange
The Journal of Chemical Physics 124, 221101 (2006)
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Belinicher1980¶

V I Belinicher, B I Sturman
The photogalvanic effect in media lacking a center of symmetry
Soviet Physics Uspekhi 23, 199–223 (1980)
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Benedict1998¶

Lorin X. Benedict, Eric L. Shirley, Robert B. Bohn
Optical Absorption of Insulators and the Electron-Hole Interaction: An ab initio Calculation
Phys. Rev. Lett. 80, 4514-4517 (1998)
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Bengone2000¶

O. Bengone, M. Alouani, P. Blöchl, J. Hugel
Implementation of the projector augmented-wave LDA+U method: Application to the electronic structure of NiO
Phys. Rev. B 62, 16392-16401 (2000)
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Berendsen1984¶

Herman JC Berendsen, JPM van Postma, Wilfred F van Gunsteren, ARHJ DiNola, JR Haak
Molecular dynamics with coupling to an external bath
The Journal of chemical physics 81, 3684–3690 (1984)

Berger2015¶

J. A. Berger
Fully Parameter-Free Calculation of Optical Spectra for Insulators, Semiconductors, and Metals from a Simple Polarization Functional
Phys. Rev. Lett. 115, 137402 (2015)
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Bergeron2016¶

Dominic Bergeron, A.-M. S. Tremblay
Algorithms for optimized maximum entropy and diagnostic tools for analytic continuation
Phys. Rev. E 94, 023303 (2016)
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Bernasconi1995¶

M. Bernasconi, G. L. Chairotti, P. Focher, S. Scandolo, E. Tosatti, M. Parrinello
First-Principles-constant pressure molecular dynamics
J. Phys. Chem. Solids 56, 501-505 (1995)
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Berne1998¶

Classical and Quantum Dynamics in Condensed Phase Simulations
World Scientific, Singapore (1998)

Bhagavantam1964¶

S. Bhagavantam, P. V. Pantulu
Crystal symmetry and physical properties: Application of group theory
Proceedings of the Indian Academy of Sciences - Section A 60, 1–10 (1964)
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Bieder2014¶

J. Bieder, B. Amadon
Thermodynamics of the α-γ transition in cerium from first principles
Phys. Rev. B 89, 195132 (2014)
URL: https://doi.org/10.1103/physrevb.89.195132

Bitzek2006¶

Erik Bitzek, Pekka Koskinen, Franz Gähler, Michael Moseler, Peter Gumbsch
Structural Relaxation Made Simple
Phys. Rev. Lett. 97, 170201 (2006)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.97.170201

Blanco1997¶

Miguel A. Blanco, M. Flórez, M. Bermejo
Evaluation of the rotation matrices in the basis of real spherical harmonics
J. Mol. Struct. THEOCHEM 419, 19-27 (1997)
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Blancoa1997¶

Miguel A. Blanco, M. Flórez, M. Bermejo
Evaluation of the rotation matrices in the basis of real spherical harmonics
J. Mol. Struct. THEOCHEM 419, 19-27 (1997)
URL: https://doi.org/10.1016/s0166-1280(97)00185-1

Blanes2002¶

S. Blanes, P. C. Moan
Practical symplectic partitioned Runge–Kutta and Runge–Kutta–Nystrom methods
J. Comp. and Appl. Math. 142, 313-330 (2002)
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Bloch1929¶

F. Bloch
Bemerkung zur Elektronentheorie des Ferromagnetismus und der elektrischen Leitfähigkeit
Zeitschrift für Physik 57, 545-555 (1929)
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Blochl1994¶

Peter E Bl{"o}chl, Ove Jepsen, Ole Krogh Andersen
Improved tetrahedron method for Brillouin-zone integrations
Phys._Rev.B 49, 16223 (1994)
DOI: https://doi.org/10.1103/PhysRevB.49.16223

Bloechl1990¶

Peter E. Bl"ochl
Generalized separable potentials for electronic-structure calculations
Phys. Rev. B 41, 5414–5416 (1990)
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Bloechl1994¶

P. E. Blöchl
Projector augmented-wave method
Phys. Rev. B 50, 17953-17979 (1994)
URL: https://doi.org/10.1103/physrevb.50.17953

Bloechl1994a¶

Peter E. Blöchl, O. Jepsen, O. K. Andersen
Improved tetrahedron method for Brillouin-zone integrations
Phys. Rev. B 49, 16223-16233 (1994)
URL: https://doi.org/10.1103/physrevb.49.16223

Bockstedte1997¶

Michel Bockstedte, Alexander Kley, Jörg Neugebauer, Matthias Scheffler
Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics
Comput. Phys. Commun. 107, 187-222 (1997)
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Boehnke2011¶

Lewin Boehnke, Hartmut Hafermann, Michel Ferrero, Frank Lechermann, Olivier Parcollet
Orthogonal polynomial representation of imaginary-time Green’s functions
Phys. Rev. B 84, 075145 (2011)
URL: https://link.aps.org/doi/10.1103/PhysRevB.84.075145

Boese2000¶

A. Daniel Boese, Nikos L. Doltsinis, Nicholas C. Handy, Michiel Sprik
New generalized gradient approximation functionals
The Journal of Chemical Physics 112, 1670-1678 (2000)
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Boese2001¶

A. Daniel Boese, Nicholas C. Handy
A new parametrization of exchange–correlation generalized gradient approximation functionals
The Journal of Chemical Physics 114, 5497-5503 (2001)
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Boese2002¶

A. Daniel Boese, Nicholas C. Handy
New exchange-correlation density functionals: The role of the kinetic-energy density
The Journal of Chemical Physics 116, 9559-9569 (2002)
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Boese2003¶

A. Daniel Boese, Amalendu Chandra, Jan M. L. Martin, Dominik Marx
From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia
The Journal of Chemical Physics 119, 5965-5980 (2003)
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Boese2004¶

A. Daniel Boese, Jan M. L. Martin
Development of density functionals for thermochemical kinetics
The Journal of Chemical Physics 121, 3405-3416 (2004)
URL: http://dx.doi.org/10.1063/1.1774975

Born1954¶

Max Born, Kun Huang
Dynamical Theory of Crystal Lattices
Oxford University Press (1954)

Boronski1986¶

E. Boro'nski, R. M. Nieminen
Electron-positron density-functional theory
Phys. Rev. B 34, 3820-3831 (1986)
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Bottin2008¶

François Bottin, Stéphane Leroux, Andrew Knyazev, Gilles Zérah
Large-scale ab initio calculations based on three levels of parallelization
Computational Materials Science 42, 329-336 (2008)
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Bouchet2015¶

J. Bouchet, F. Bottin
Thermal evolution of vibrational properties of $\alpha$ -U
Phys. Rev. B 92, 174108 (2015)
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Bouchet2017¶

J. Bouchet, F. Bottin
High-temperature and high-pressure phase transitions in uranium
Phys. Rev. B 95, 054113 (2017)
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Bousquet2011¶

Eric Bousquet, Nicola A. Spaldin, Kris T. Delaney
Unexpectedly Large Electronic Contribution to Linear Magnetoelectricity
Phys. Rev. Lett. 106, 107202 (2011)
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Boyd2020¶

Robert W Boyd
Nonlinear optics
Academic press (2020)

Bradley1972¶

C.J. Bradley, A.P. Cracknell
The mathematical theory of symmetry in solids: representation theory for point groups and space groups
Oxford, Clarendon Press (1972)

Bremond2012¶

Éric Brémond, Diane Pilard, Ilaria Ciofini, Henry Chermette, Carlo Adamo, Pietro Cortona
Generalized gradient exchange functionals based on the gradient-regulated connection: A new member of the TCA family
Theor Chem Acc 131, (2012)
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