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Title: ABINIT: Overview and focus on selected capabilities

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3];  [4]; ORCiD logo [3]; ORCiD logo [5]; ORCiD logo [6]; ORCiD logo [3]; ORCiD logo [3]; ORCiD logo [7]; ORCiD logo [8]; ORCiD logo [9]; ORCiD logo [10]; ORCiD logo [11];  [3];  [12]; ORCiD logo [7]; ORCiD logo [13]; ORCiD logo [9]; ORCiD logo [11] more »;  [14]; ORCiD logo [9];  [3];  [15];  [6]; ORCiD logo [9];  [9];  [9]; ORCiD logo [16];  [3];  [7]; ORCiD logo [3]; ORCiD logo [7]; ORCiD logo [13]; ORCiD logo [17]; ORCiD logo [18]; ORCiD logo [3]; ORCiD logo [19]; ORCiD logo [20]; ORCiD logo [21]; ORCiD logo [22]; ORCiD logo [23]; ORCiD logo [24] « less
  1. Physics and Astronomy Department, West Virginia University, Morgantown, West Virginia 26506-6315, USA
  2. Corning Incorporated, SP-FR-05, Sullivan Park, Corning, New York 14831, USA
  3. CEA DAM-DIF, F-91297 Arpajon, France
  4. Dépt. de Chimie, Biochimie et Physique, Institut de recherche sur l’hydrogène, U. du Québec à Trois-Rivières, C.P. 500, Trois-Rivières (Quebec) G9A 5H7, Canada
  5. CEA DAM-DIF, F-91297 Arpajon, France, IMPMC, UMR 7590 of Sorbonne Université/CNRS/MNHN/IRD, Paris, France
  6. CEA DAM-DIF, F-91297 Arpajon, France, Theoretical Materials Physics/Q-Mat/CESAM, Université de Liège (B5), B-4000 Liège, Belgium
  7. Theoretical Materials Physics/Q-Mat/CESAM, Université de Liège (B5), B-4000 Liège, Belgium
  8. DEN, Service de Recherches de Métallurgie Physique, CEA, Université Paris-Saclay, F-91191 Gif-sur Yvette, France
  9. Institute of Condensed Matter and Nanoscience, UCLouvain, B-1348 Louvain-la-Neuve, Belgium
  10. IRIG-MEM, L-SIM, University Grenoble Alpes, CEA, F-38000 Grenoble, France
  11. Dépt. de Physique, U. de Montréal, C.P. 6128, Succursale Centre-Ville, Montréal H3C 3J7, Canada
  12. Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA, Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794-3800, USA, Center for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, New York 10010, USA
  13. Institute of Condensed Matter and Nanoscience, UCLouvain, B-1348 Louvain-la-Neuve, Belgium, European Theoretical Spectroscopy Facility,
  14. Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA, Mat-Sim Research LLC, P.O. Box 742, Murray Hill, New Jersey 07974, USA
  15. CEA, DEN, DEC, Cadarache, F-13108 Saint-Paul-Lez-Durance, France
  16. European Theoretical Spectroscopy Facility,, NanoMat/Q-Mat/CESAM, Université de Liège (B5), B-4000 Liège, Belgium
  17. Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus UAB, 08193 Bellaterra, Spain
  18. Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus UAB, 08193 Bellaterra, Spain, ICREA - Institució Catalana de Recerca i Estudis Avançats, 08010 Barcelona, Spain
  19. Institute of Condensed Matter and Nanoscience, UCLouvain, B-1348 Louvain-la-Neuve, Belgium, European Theoretical Spectroscopy Facility,, IMEC, Kapeldreef 75, B-3001 Leuven, Belgium
  20. Institute of Condensed Matter and Nanoscience, UCLouvain, B-1348 Louvain-la-Neuve, Belgium, Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180, USA
  21. European Theoretical Spectroscopy Facility,, NanoMat/Q-Mat/CESAM, Université de Liège (B5), B-4000 Liège, Belgium, Catalan Institute of Nanoscience and Nanotechnology (ICN2), Campus UAB, Bellaterra, 08193 Barcelona, Spain
  22. CEA, DEN, DEC, Cadarache, F-13108 Saint-Paul-Lez-Durance, France, Department of Physics, Chalmers University of Technology, SE-412 96 Gothenburg, Sweden
  23. Department of Chemistry, Dalhousie Univeristy, Halifax, Nova Scotia B3H 4R2, Canada
  24. Institute of Condensed Matter and Nanoscience, UCLouvain, B-1348 Louvain-la-Neuve, Belgium, European Theoretical Spectroscopy Facility,, Skolkovo Institute of Science and Technology, Moscow, Russia
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1606069
Grant/Contract Number:  
SC0016176; SC0019491; AC02-05-CH11231
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 152 Journal Issue: 12; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Romero, Aldo H., Allan, Douglas C., Amadon, Bernard, Antonius, Gabriel, Applencourt, Thomas, Baguet, Lucas, Bieder, Jordan, Bottin, François, Bouchet, Johann, Bousquet, Eric, Bruneval, Fabien, Brunin, Guillaume, Caliste, Damien, Côté, Michel, Denier, Jules, Dreyer, Cyrus, Ghosez, Philippe, Giantomassi, Matteo, Gillet, Yannick, Gingras, Olivier, Hamann, Donald R., Hautier, Geoffroy, Jollet, François, Jomard, Gérald, Martin, Alexandre, Miranda, Henrique P. C., Naccarato, Francesco, Petretto, Guido, Pike, Nicholas A., Planes, Valentin, Prokhorenko, Sergei, Rangel, Tonatiuh, Ricci, Fabio, Rignanese, Gian-Marco, Royo, Miquel, Stengel, Massimiliano, Torrent, Marc, van Setten, Michiel J., Van Troeye, Benoit, Verstraete, Matthieu J., Wiktor, Julia, Zwanziger, Josef W., and Gonze, Xavier. ABINIT: Overview and focus on selected capabilities. United States: N. p., 2020. Web. https://doi.org/10.1063/1.5144261.
Romero, Aldo H., Allan, Douglas C., Amadon, Bernard, Antonius, Gabriel, Applencourt, Thomas, Baguet, Lucas, Bieder, Jordan, Bottin, François, Bouchet, Johann, Bousquet, Eric, Bruneval, Fabien, Brunin, Guillaume, Caliste, Damien, Côté, Michel, Denier, Jules, Dreyer, Cyrus, Ghosez, Philippe, Giantomassi, Matteo, Gillet, Yannick, Gingras, Olivier, Hamann, Donald R., Hautier, Geoffroy, Jollet, François, Jomard, Gérald, Martin, Alexandre, Miranda, Henrique P. C., Naccarato, Francesco, Petretto, Guido, Pike, Nicholas A., Planes, Valentin, Prokhorenko, Sergei, Rangel, Tonatiuh, Ricci, Fabio, Rignanese, Gian-Marco, Royo, Miquel, Stengel, Massimiliano, Torrent, Marc, van Setten, Michiel J., Van Troeye, Benoit, Verstraete, Matthieu J., Wiktor, Julia, Zwanziger, Josef W., & Gonze, Xavier. ABINIT: Overview and focus on selected capabilities. United States. https://doi.org/10.1063/1.5144261
Romero, Aldo H., Allan, Douglas C., Amadon, Bernard, Antonius, Gabriel, Applencourt, Thomas, Baguet, Lucas, Bieder, Jordan, Bottin, François, Bouchet, Johann, Bousquet, Eric, Bruneval, Fabien, Brunin, Guillaume, Caliste, Damien, Côté, Michel, Denier, Jules, Dreyer, Cyrus, Ghosez, Philippe, Giantomassi, Matteo, Gillet, Yannick, Gingras, Olivier, Hamann, Donald R., Hautier, Geoffroy, Jollet, François, Jomard, Gérald, Martin, Alexandre, Miranda, Henrique P. C., Naccarato, Francesco, Petretto, Guido, Pike, Nicholas A., Planes, Valentin, Prokhorenko, Sergei, Rangel, Tonatiuh, Ricci, Fabio, Rignanese, Gian-Marco, Royo, Miquel, Stengel, Massimiliano, Torrent, Marc, van Setten, Michiel J., Van Troeye, Benoit, Verstraete, Matthieu J., Wiktor, Julia, Zwanziger, Josef W., and Gonze, Xavier. Tue . "ABINIT: Overview and focus on selected capabilities". United States. https://doi.org/10.1063/1.5144261.
@article{osti_1606069,
title = {ABINIT: Overview and focus on selected capabilities},
author = {Romero, Aldo H. and Allan, Douglas C. and Amadon, Bernard and Antonius, Gabriel and Applencourt, Thomas and Baguet, Lucas and Bieder, Jordan and Bottin, François and Bouchet, Johann and Bousquet, Eric and Bruneval, Fabien and Brunin, Guillaume and Caliste, Damien and Côté, Michel and Denier, Jules and Dreyer, Cyrus and Ghosez, Philippe and Giantomassi, Matteo and Gillet, Yannick and Gingras, Olivier and Hamann, Donald R. and Hautier, Geoffroy and Jollet, François and Jomard, Gérald and Martin, Alexandre and Miranda, Henrique P. C. and Naccarato, Francesco and Petretto, Guido and Pike, Nicholas A. and Planes, Valentin and Prokhorenko, Sergei and Rangel, Tonatiuh and Ricci, Fabio and Rignanese, Gian-Marco and Royo, Miquel and Stengel, Massimiliano and Torrent, Marc and van Setten, Michiel J. and Van Troeye, Benoit and Verstraete, Matthieu J. and Wiktor, Julia and Zwanziger, Josef W. and Gonze, Xavier},
abstractNote = {},
doi = {10.1063/1.5144261},
journal = {Journal of Chemical Physics},
number = 12,
volume = 152,
place = {United States},
year = {2020},
month = {3}
}

Journal Article:
Free Publicly Available Full Text
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Algorithms for optimized maximum entropy and diagnostic tools for analytic continuation
journal, August 2016


First-Principles Approach to Insulators in Finite Electric Fields
journal, August 2002


BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients
journal, October 2018

  • Madsen, Georg K. H.; Carrete, Jesús; Verstraete, Matthieu J.
  • Computer Physics Communications, Vol. 231
  • DOI: 10.1016/j.cpc.2018.05.010

Electron-phonon interactions and related physical properties of metals from linear-response theory
journal, December 1996


Theoretical determination of the Raman spectra of MgSiO 3 perovskite and post-perovskite at high pressure
journal, January 2006

  • Caracas, Razvan; Cohen, Ronald E.
  • Geophysical Research Letters, Vol. 33, Issue 12
  • DOI: 10.1029/2006gl025736

Linear electro-optic effect in multiferroic BiFeO 3 thin films
journal, May 2014


New method for solving Boltzmann's equation for electrons in metals
journal, May 1978


Temperature dependence of the direct gap of Si and Ge
journal, April 1983


Ab Initio Finite-Temperature Excitons
journal, September 2008


Ab initio calculation of phonon dispersions in semiconductors
journal, March 1991

  • Giannozzi, Paolo; de Gironcoli, Stefano; Pavone, Pasquale
  • Physical Review B, Vol. 43, Issue 9
  • DOI: 10.1103/physrevb.43.7231

First-principles study of the dynamical and nonlinear optical properties of urea single crystals
journal, January 2010

  • Hermet, P.; Ghosez, Ph.
  • Phys. Chem. Chem. Phys., Vol. 12, Issue 4
  • DOI: 10.1039/b917347a

Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

  • Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea
  • Reviews of Modern Physics, Vol. 73, Issue 2
  • DOI: 10.1103/revmodphys.73.515

Density functional perturbation theory within noncollinear magnetism
journal, May 2019


TRIQS/CTHYB: A continuous-time quantum Monte Carlo hybridisation expansion solver for quantum impurity problems
journal, March 2016


Positron annihilation spectroscopy investigation of vacancy clusters in silicon carbide: Combining experiments and electronic structure calculations
journal, April 2014


Electron-phonon interactions from first principles
journal, February 2017


Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications
journal, January 2011

  • Giantomassi, M.; Stankovski, M.; Shaltaf, R.
  • physica status solidi (b), Vol. 248, Issue 2
  • DOI: 10.1002/pssb.201046094

Generalized-gradient-functional treatment of strain in density-functional perturbation theory
journal, July 2005


ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009


Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium
journal, March 2014


Accurate First Principles Prediction of 17 O NMR Parameters in SiO 2 :  Assignment of the Zeolite Ferrierite Spectrum
journal, January 2003

  • Profeta, Mickael; Mauri, Francesco; Pickard, Chris J.
  • Journal of the American Chemical Society, Vol. 125, Issue 2
  • DOI: 10.1021/ja027124r

Calculations of Hubbard U from first-principles
journal, September 2006


Theory of positrons in solids and on solid surfaces
journal, July 1994


Coupled experimental and DFT + U investigation of positron lifetimes in UO 2
journal, November 2014


First-principles study of excitonic effects in Raman intensities
journal, September 2013


First-Principles Theory of Spatial Dispersion: Dynamical Quadrupoles and Flexoelectricity
journal, June 2019


Comment on “Generalized Gradient Approximation Made Simple”
journal, January 1998


Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors
journal, March 2018


Finite homogeneous electric fields in the projector augmented wave formalism: Applications to linear and nonlinear response
journal, June 2012


Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs
journal, August 2015


Temperature-dependent effective third-order interatomic force constants from first principles
journal, October 2013


A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions
journal, April 2001


Comparative analysis of models for the α γ phase transition in cerium: A DFT+DMFT study using Wannier orbitals
journal, April 2015


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Positron lifetimes of bare and hydrogenated zirconium vacancies in cubic yttria-stabilized zirconia: an ab initio study
journal, May 2019


A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

Optical functions of silicon between 1.7 and 4.7 eV at elevated temperatures
journal, June 1983


Recent developments in libxc — A comprehensive library of functionals for density functional theory
journal, January 2018


Inhomogeneous Electron Gas
journal, November 1964


Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure
journal, August 2015


High-temperature and high-pressure phase transitions in uranium
journal, February 2017


Nonlinear ionic pseudopotentials in spin-density-functional calculations
journal, August 1982


Raman scattering intensities in BaTiO 3 and PbTiO 3 prototypical ferroelectrics from density functional theory
journal, April 2009


Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective
journal, March 2018


First-Principles Theory of Anharmonicity and the Inverse Isotope Effect in Superconducting Palladium-Hydride Compounds
journal, October 2013


First Principles Explanation of the Positive Seebeck Coefficient of Lithium
journal, May 2014


Method to extract anharmonic force constants from first principles calculations
journal, April 2008


Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format
journal, April 2014

  • Jollet, François; Torrent, Marc; Holzwarth, Natalie
  • Computer Physics Communications, Vol. 185, Issue 4
  • DOI: 10.1016/j.cpc.2013.12.023

Metric tensor formulation of strain in density-functional perturbation theory
journal, January 2005


Surface control of flexoelectricity
journal, November 2014


High pressure-temperature phase diagram and equation of state of titanium
journal, April 2015


The psml format and library for norm-conserving pseudopotential data curation and interoperability
journal, June 2018

  • García, Alberto; Verstraete, Matthieu J.; Pouillon, Yann
  • Computer Physics Communications, Vol. 227
  • DOI: 10.1016/j.cpc.2018.02.011

Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
journal, January 1996

  • Georges, Antoine; Kotliar, Gabriel; Krauth, Werner
  • Reviews of Modern Physics, Vol. 68, Issue 1
  • DOI: 10.1103/revmodphys.68.13

Electron-positron Car-Parrinello methods: Self-consistent treatment of charge densities and ionic relaxations
journal, October 1995


Approximation to density functional theory for the calculation of band gaps of semiconductors
journal, September 2008


Theory of polarization of crystalline solids
journal, January 1993


Van der Waals Density Functional for General Geometries
journal, June 2004


Fully unconstrained noncollinear magnetism within the projector augmented-wave method
journal, November 2000


Electronic structure calculations of positron lifetimes in SiC: Self-consistent schemes and relaxation effect
journal, May 2014

  • Wiktor, J.; Jomard, G.; Bertolus, M.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 327
  • DOI: 10.1016/j.nimb.2013.09.050

First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures
journal, October 2008


A Powder Technique for the Evaluation of Nonlinear Optical Materials
journal, July 1968

  • Kurtz, S. K.; Perry, T. T.
  • Journal of Applied Physics, Vol. 39, Issue 8
  • DOI: 10.1063/1.1656857

TRIQS: A toolbox for research on interacting quantum systems
journal, November 2015

  • Parcollet, Olivier; Ferrero, Michel; Ayral, Thomas
  • Computer Physics Communications, Vol. 196
  • DOI: 10.1016/j.cpc.2015.04.023

Optimized norm-conserving Vanderbilt pseudopotentials
journal, August 2013


Dipolar Lattice-Sums with Applications to the Exciton Bands of Anthracene Crystal and the Crystal Field due to Point Charges
journal, April 1977


Vibrational and dielectric properties of the bulk transition metal dichalcogenides
journal, June 2018


Van der Waals Density Functional for Layered Structures
journal, September 2003


Continuous-Time Solver for Quantum Impurity Models
journal, August 2006


Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495

Electron-positron density-functional theory
journal, September 1986


Lattice dynamics of anharmonic solids from first principles
journal, November 2011


Searching for materials with high refractive index and wide band gap: A first-principles high-throughput study
journal, April 2019


Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure
journal, April 2008


Metric wave approach to flexoelectricity within density functional perturbation theory
journal, February 2019


Thermal conductivity of half-Heusler compounds from first-principles calculations
journal, September 2011


Density functional theory of non-collinear magnetism
journal, March 1988


Specification of an extensible and portable file format for electronic structure and crystallographic data
journal, October 2008


Thermodynamics of the α - γ transition in cerium from first principles
journal, May 2014


VMD: Visual molecular dynamics
journal, February 1996


First-Principles Calculation of Electric Field Gradients in Metals, Semiconductors, and Insulators
journal, May 2008


Electronic structure calculations with dynamical mean-field theory
journal, August 2006


First-Principles Characterization of the P 2 1 ab Ferroelectric Phase of Aurivillius Bi 2 WO 6
journal, June 2014

  • Djani, Hania; Hermet, Patrick; Ghosez, Philippe
  • The Journal of Physical Chemistry C, Vol. 118, Issue 25
  • DOI: 10.1021/jp504674k

Phonon spectra of plutonium at high temperatures
journal, March 2017


Ab initio calculations of the B1-B2 phase transition in MgO
journal, March 2019


Ab initio study of the volume dependence of dynamical and thermodynamical properties of silicon
journal, February 1996


van der Waals dispersion interactions in molecular materials: beyond pairwise additivity
journal, January 2015

  • Reilly, Anthony M.; Tkatchenko, Alexandre
  • Chemical Science, Vol. 6, Issue 6
  • DOI: 10.1039/c5sc00410a

Gradient correction for positron states in solids
journal, March 1995


Many-Body Effects on the Zero-Point Renormalization of the Band Structure
journal, May 2014


Ab initio calculations of exchange interactions, spin-wave stiffness constants, and Curie temperatures of Fe, Co, and Ni
journal, October 2001


Microscopic theory of electron-phonon interaction in insulators or semiconductors
journal, January 1976


Current-density implementation for calculating flexoelectric coefficients
journal, August 2018


Thermal evolution of vibrational properties of α -U
journal, November 2015


Macroscopic polarization in crystalline dielectrics: the geometric phase approach
journal, July 1994


First-principles calculations of momentum distributions of annihilating electron–positron pairs in defects in UO 2
journal, November 2016


Daubechies wavelets as a basis set for density functional pseudopotential calculations
journal, July 2008

  • Genovese, Luigi; Neelov, Alexey; Goedecker, Stefan
  • The Journal of Chemical Physics, Vol. 129, Issue 1
  • DOI: 10.1063/1.2949547

First-principles calculation of Coulomb interaction parameters for lanthanides: Role of self-consistence and screening processes
journal, November 2018


Defect identification in semiconductors with positron annihilation: Experiment and theory
journal, November 2013


BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
journal, June 2012

  • Deslippe, Jack; Samsonidze, Georgy; Strubbe, David A.
  • Computer Physics Communications, Vol. 183, Issue 6
  • DOI: 10.1016/j.cpc.2011.12.006

FireWorks: a dynamic workflow system designed for high-throughput applications: FireWorks: A Dynamic Workflow System Designed for High-Throughput Applications
journal, May 2015

  • Jain, Anubhav; Ong, Shyue Ping; Chen, Wei
  • Concurrency and Computation: Practice and Experience, Vol. 27, Issue 17
  • DOI: 10.1002/cpe.3505

Density-Polarization Functional Theory of the Response of a Periodic Insulating Solid to an Electric Field
journal, May 1995


γ and β cerium: LDA + U calculations of ground-state parameters
journal, April 2008


Temperature dependence of the electro-optic tensor and refractive indices of Ba Ti O 3 from first principles
journal, April 2005


Recent developments in the ABINIT software package
journal, August 2016


Computation of Mössbauer isomer shifts from first principles
journal, April 2009


Interatomic force constants including the DFT-D dispersion contribution
journal, April 2016


Green’s-function approach to linear response in solids
journal, May 1987


Compressive sensing as a paradigm for building physics models
journal, January 2013


Temperature dependent effective potential method for accurate free energy calculations of solids
journal, March 2013


Electronic Structure
book, January 2004


A unified and efficient theory for the structural properties of actinides and phases of plutonium
journal, September 2018


Reproducibility in density functional theory calculations of solids
journal, March 2016


Automation methodologies and large-scale validation for G W : Towards high-throughput G W calculations
journal, October 2017


Density-functional approach to nonlinear-response coefficients of solids
journal, June 1989


The Abinitproject: Impact, environment and recent developments
journal, March 2020


First-Principles Study of the Electro-Optic Effect in Ferroelectric Oxides
journal, October 2004


A brief introduction to the ABINIT software package
journal, January 2005


Vibrational and dielectric properties of monolayer transition metal dichalcogenides
journal, July 2019


Projector Augmented Wave Method Incorporated into Gauss-Type Atomic Orbital Based Density Functional Theory
journal, June 2017

  • Xiong, Xiao-Gen; Yanai, Takeshi
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 7
  • DOI: 10.1021/acs.jctc.7b00404

Additional condition for transferability in pseudopotentials
journal, August 1993


Anomalous thermal expansion and chiral phonons in BiB 3 O 6
journal, August 2019


DynaPhoPy: A code for extracting phonon quasiparticles from molecular dynamics simulations
journal, December 2017


Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction
journal, August 2017


Pseudopotentials for high-throughput DFT calculations
journal, January 2014


Strongly Correlated Electron Materials: Dynamical Mean-Field Theory and Electronic Structure
conference, January 2004

  • Georges, Antoine
  • LECTURES ON THE PHYSICS OF HIGHLY CORRELATED ELECTRON SYSTEMS VIII: Eighth Training Course in the Physics of Correlated Electron Systems and High-Tc Superconductors, AIP Conference Proceedings
  • DOI: 10.1063/1.1800733

Anharmonic crystals
journal, January 1968


Linear Response Calculations of Spin Fluctuations
journal, September 1998


First-order Raman spectra of A B 1 2 B 1 2 O 3 double perovskites
journal, June 2005


Towards a Bulk Theory of Flexoelectricity
journal, September 2010


Anharmonic force constants extracted from first-principles molecular dynamics: applications to heat transfer simulations
journal, May 2014


The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
journal, May 2018


Noncollinear magnetism in density functional calculations
journal, March 2007


Prediction of Raman spectra with ultrasoft pseudopotentials
journal, September 2011


High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials
journal, January 2017

  • Petousis, Ioannis; Mrdjenovich, David; Ballouz, Eric
  • Scientific Data, Vol. 4, Issue 1
  • DOI: 10.1038/sdata.2016.134

Sharing electronic structure and crystallographic data with ETSF_IO
journal, November 2008

  • Caliste, D.; Pouillon, Y.; Verstraete, M. J.
  • Computer Physics Communications, Vol. 179, Issue 10
  • DOI: 10.1016/j.cpc.2008.05.007

First-principles theory and calculation of flexoelectricity
journal, November 2013


Density functional perturbation theory with spin-orbit coupling: Phonon band structure of lead
journal, July 2008


First-principles computation of material properties: the ABINIT software project
journal, November 2002


Superconducting Symmetries of Sr 2 RuO 4 from First-Principles Electronic Structure
journal, November 2019


Flexoelectricity from density-functional perturbation theory
journal, November 2013


Predicting and Designing Optical Properties of Inorganic Materials
journal, July 2015


Temperature dependence of the electronic structure of semiconductors and insulators
journal, September 2015

  • Poncé, S.; Gillet, Y.; Laflamme Janssen, J.
  • The Journal of Chemical Physics, Vol. 143, Issue 10
  • DOI: 10.1063/1.4927081

Projector augmented-wave method
journal, December 1994


Microscopic response to inhomogeneous deformations in curvilinear coordinates
journal, November 2013


Theory of the temperature dependence of electronic band structures
journal, June 1976


Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
journal, November 2004


Adiabatic density-functional perturbation theory
journal, August 1995


Positron States at Li- and O-adsorbed Fe(001) Ferromagnetic Surfaces Studied by Two-Component Density Functional Theory
journal, November 2016

  • Hagiwara, Satoshi; Watanabe, Kazuyuki
  • Journal of the Physical Society of Japan, Vol. 85, Issue 11
  • DOI: 10.7566/jpsj.85.114703

Scattering of Neutrons by an Anharmonic Crystal
journal, December 1962


Berry-phase treatment of the homogeneous electric field perturbation in insulators
journal, March 2001


Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

  • Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
  • APL Materials, Vol. 1, Issue 1
  • DOI: 10.1063/1.4812323

First-principles calculations of the nonlinear optical susceptibilities and Raman scattering spectra of lithium niobate
journal, October 2007


Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009


Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure
journal, November 2010


Efficient on-the-fly interpolation technique for Bethe–Salpeter calculations of optical spectra
journal, June 2016

  • Gillet, Yannick; Giantomassi, Matteo; Gonze, Xavier
  • Computer Physics Communications, Vol. 203
  • DOI: 10.1016/j.cpc.2016.02.008

First-principles study of paraelectric and ferroelectric CsH 2 PO 4 including dispersion forces: Stability and related vibrational, dielectric, and elastic properties
journal, January 2017

  • Van Troeye, Benoit; van Setten, Michiel Jan; Giantomassi, Matteo
  • Physical Review B, Vol. 95, Issue 2
  • DOI: 10.1103/physrevb.95.024112

Quantum theory of mechanical deformations
journal, September 2018


Calculation of positron states and annihilation in solids: A density-gradient-correction scheme
journal, June 1996


Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory
journal, July 2005


Fröhlich Electron-Phonon Vertex from First Principles
journal, October 2015


High-throughput density-functional perturbation theory phonons for inorganic materials
journal, May 2018

  • Petretto, Guido; Dwaraknath, Shyam; P. C. Miranda, Henrique
  • Scientific Data, Vol. 5, Issue 1
  • DOI: 10.1038/sdata.2018.65

First-principles theory of frozen-ion flexoelectricity
journal, November 2011


Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002


Piezoelectricity
journal, February 1972


Spin-polarized annihilation lifetime of positron of d 0 ferromagnetism in gallium nitride: A two-component density functional theory simulation
journal, March 2016

  • Hagiwara, Satoshi; Suzuki, Yasumitsu; Watanabe, Kazuyuki
  • Applied Physics Express, Vol. 9, Issue 4
  • DOI: 10.7567/apex.9.041001

Ab initio calculation of the thermodynamic properties and atomic temperature factors of SiO 2 α-quartz and stishovite
journal, April 1995


Light Scattering in Solids II
book, January 1982