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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 full bibtex file is available here.

Abragam1961

Anatole Abragam
The principles of nuclear magnetism
Oxford university press (1961)

bibtex

Abreu2022

Joao C. de Abreu, Jean Paul Nery, Matteo Giantomassi, Xavier Gonze, Matthieu J. Verstraete
Spectroscopic signatures of nonpolarons : the case of diamond
Physical Chemistry Chemical Physics 24, 12580 (2022)

bibtex

Abrikosov1975

A.A. Abrikosov, L.P. Gorkov, E. Dzyaloshinskii
Methods of quantum field theory in statistical physics
Dover, New-York (1975)
DOI: https://doi.org/
bibtex

Adamo1998

Carlo Adamo, Vincenzo Barone
Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models
The Journal of Chemical Physics 108, 664-675 (1998)
URL: http://dx.doi.org/10.1063/1.475428
bibtex

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)
URL: http://dx.doi.org/10.1063/1.478522
bibtex

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)
URL: http://dx.doi.org/10.1063/1.1458927
bibtex

Adamson1998

Ross D Adamson, Peter M.W Gill, John A Pople
Empirical density functionals
Chemical Physics Letters 284, 6-11 (1998)
URL: http://dx.doi.org/10.1016/s0009-2614(97)01282-7
bibtex

Adler1962

Stephen L. Adler
Quantum Theory of the Dielectric Constant in Real Solids
Phys. Rev. 126, 413-420 (1962)
URL: https://doi.org/10.1103/physrev.126.413
bibtex

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)
URL: https://link.aps.org/doi/10.1103/PhysRevB.36.4103
bibtex

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)
URL: https://doi.org/10.1103/physrevlett.80.4510
bibtex

Alfe1999

Dario Alfè
Ab initio molecular dynamics, a simple algorithm for charge extrapolation
Computer Physics Communications 118, 31-33 (1999)
URL: http://dx.doi.org/10.1016/s0010-4655(98)00195-7
bibtex

Allen1972

Philip B. Allen
Neutron Spectroscopy of Superconductors
Phys. Rev. B 6, 2577–2579 (1972)
URL: https://link.aps.org/doi/10.1103/PhysRevB.6.2577
bibtex

Allen1975

P. B. Allen, R. C. Dynes
Transition temperature of strong-coupled superconductors reanalyzed
Phys. Rev. B 12, 905-922 (1975)
URL: http://dx.doi.org/10.1103/physrevb.12.905
bibtex

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)
URL: https://doi.org/10.1088/0022-3719/9/12/013
bibtex

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
bibtex

Allen1978

P. B. Allen
New method for solving Boltzmann’s equation for electrons in metals
Phys. Rev. B 17, 3725-3734 (1978)
URL: https://doi.org/10.1103/physrevb.17.3725
bibtex

Allen1981

P. B. Allen, M. Cardona
Theory of the temperature dependence of the direct gap of germanium
Phys. Rev. B 23, 1495-1505 (1981)
URL: https://doi.org/10.1103/physrevb.23.1495
bibtex

Allen1983

P. B. Allen, M. Cardona
Temperature dependence of the direct gap of Si and Ge
Phys. Rev. B 27, 4760-4769 (1983)
URL: https://doi.org/10.1103/physrevb.27.4760
bibtex

Allen1983a

Philip B. Allen, Božidar Mitrović
Theory of Superconducting Tc
Elsevier (1983)isbn: 9780126077377
URL: https://doi.org/10.1016/s0081-1947(08)60665-7
bibtex

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)
URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.2221200209
bibtex

Allen1983c

Philip B. Allen, Božidar Mitrović
Theory of Superconducting Tc
Academic Press (1983)
URL: http://www.sciencedirect.com/science/article/pii/S0081194708606657
bibtex

Allen1987

Philip B. Allen
Theory of thermal relaxation of electrons in metals
Phys. Rev. Lett. 59, 1460–1463 (1987)
URL: https://link.aps.org/doi/10.1103/PhysRevLett.59.1460
bibtex

Allen1987a

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

bibtex

Allen1996

Philip B. Allen
Boltzmann Theory and Resistivity of Metals
Springer US (1996)
URL: http://www.springer.com/la/book/9780792396666
bibtex

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)
URL: https://doi.org/10.1103/physrevb.87.085322
bibtex

Amadon2006

B. Amadon, S. Biermann, A. Georges, F. Aryasetiawan
The α−γ Transition of Cerium Is Entropy Driven
Phys. Rev. Lett. 96, 066402 (2006)
URL: https://doi.org/10.1103/physrevlett.96.066402
bibtex

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)
URL: https://doi.org/10.1103/physrevb.77.205112
bibtex

Amadon2008a

B. Amadon, F. Jollet, M. Torrent
γ and β cerium: LDA+U calculations of ground-state parameters
Phys. Rev. B 77, 155104 (2008)
URL: https://doi.org/10.1103/physrevb.77.155104
bibtex

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
bibtex

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
bibtex

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
bibtex

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
bibtex

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)
URL: https://doi.org/10.1103/physrevb.85.073101
bibtex

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)
URL: https://doi.org/10.1063/1.3647912
bibtex

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)
URL: https://link.aps.org/doi/10.1103/PhysRevB.78.045126
bibtex

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)
URL: http://stacks.iop.org/0305-4470/39/i=27/a=005
bibtex

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
bibtex

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
bibtex

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
bibtex

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)
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bibtex

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)
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bibtex

Anzellini2020

Simone Anzellini, François Bottin, Johann Bouchet, Agnès Dewaele
Phase transitions and equation of state of zirconium under high pressure
Phys. Rev. B 102, (2020)
URL: http://dx.doi.org/10.1103/physrevb.102.184105
bibtex

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)
URL: http://dx.doi.org/10.1103/physrevb.45.1538
bibtex

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
bibtex

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)
URL: https://link.aps.org/doi/10.1103/PhysRevB.62.4464
bibtex

Arnaud2013

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

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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bibtex

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)
URL: https://doi.org/10.1103/physrevb.70.195104
bibtex

Aryasetiawan2006

F. Aryasetiawan, K. Karlsson, O. Jepsen, U. Schönberger
Calculations of Hubbard U from first-principles
Phys. Rev. B 74, 125106 (2006)
URL: https://doi.org/10.1103/physrevb.74.125106
bibtex

Ashcroft1976

N. W. Ashcroft, D. Mermin
Solid State Physics
Brooks Cole (1976)isbn: 978-0030839931
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bibtex

Audouze2006

Christophe Audouze, François Jollet, Marc Torrent, Xavier Gonze
Projector augmented-wave approach to density-functional perturbation theory
Phys. Rev. B 73, 235101 (2006)
URL: https://doi.org/10.1103/physrevb.73.235101
bibtex

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)
URL: https://doi.org/10.1103/physrevb.78.035105
bibtex

Aulbur2001

Wilfried G. Aulbur, Lars Jönsson, John W. Wilkins
Quasiparticle Calculations in Solids
Academic Press (2000)
URL: http://www.sciencedirect.com/science/article/pii/S0081194708602489
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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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bibtex

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
Rev. Mod. Phys. 73, 515-562 (2001)
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Barth1972

U von Barth, L Hedin
A local exchange-correlation potential for the spin polarized case. i
J. Phys. C: Solid State Phys. 5, 1629-1642 (1972)
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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
Solid State Communications 84, 765 - 770 (1992)
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bibtex

Becke1986

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

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)
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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)

bibtex

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)

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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)
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Bitzek2006

Erik Bitzek, Pekka Koskinen, Franz Gähler, Michael Moseler, Peter Gumbsch
Structural Relaxation Made Simple
Phys. Rev. Lett. 97, 170201 (2006)
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Blanchet2020

A. Blanchet, M. Torrent, J. Clérouin
Requirements for very high temperature Kohn–Sham DFT simulations and how to bypass them
Physics of Plasmas 27, 122706 (2020)
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Blanchet2022

A. Blanchet, J. Clérouin, M. Torrent, F. Soubiran
Extended first-principles molecular dynamics model for high temperature simulations in the Abinit code: Application to warm dense aluminum
Computer Physics Communications 271, 108215 (2022)
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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)
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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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Bloechl1990

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

Peter E. Blöchl
Projector augmented-wave method
Phys. Rev. B 50, 17953-17979 (1994)
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Bloechl1994a

Peter E. Blöchl, O. Jepsen, O. K. Andersen
Improved tetrahedron method for Brillouin-zone integrations
Phys. Rev. B 49, 16223-16233 (1994)
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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)
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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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bibtex

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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bibtex

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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bibtex

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)
URL: http://dx.doi.org/10.1063/1.1599338
bibtex

Boese2004

A. Daniel Boese, Jan M. L. Martin
Development of density functionals for thermochemical kinetics
The Journal of Chemical Physics 121, 3405-3416 (2004)
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bibtex

Born1954

Max Born, Kun Huang
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