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ABINIT: Overview and focus on selected capabilities

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.5144261· OSTI ID:1802853
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  1. West Virginia Univ., Morgantown, WV (United States); OSTI
  2. Corning Inc., Corning, NY (United States)
  3. Alternative Energies and Atomic Energy Commission (CEA), Arpajon (France)
  4. Univ. of Quebec a Trois-Rivieres, QC (Canada)
  5. Alternative Energies and Atomic Energy Commission (CEA), Arpajon (France); Sorbonne Univ., Paris (France)
  6. Alternative Energies and Atomic Energy Commission (CEA), Arpajon (France); Univ. of Liege (Belgium)
  7. Univ. of Liege (Belgium)
  8. Univ. Paris-Saclay, Gif-sur-Yvette (France)
  9. Universite Catholique de Louvain, Louvain-la-Neuve (Belgium)
  10. Univ. of Grenoble (France)
  11. Univ. of Montreal, QC (Canada)
  12. Rutgers Univ., Piscataway, NJ (United States); Stony Brook Univ., NY (United States); Flatiron Institute, New York, NY (United States)
  13. Universite Catholique de Louvain, Louvain-la-Neuve (Belgium); European Theoretical Spectroscopy Facility (United Kingdom)
  14. Rutgers Univ., Piscataway, NJ (United States); Mat-Sim Research LLC, Murray Hill, NJ (United States)
  15. Alternative Energies and Atomic Energy Commission (CEA), Saint-Paul-Lez-Durance (France)
  16. European Theoretical Spectroscopy Facility (United Kingdom); Univ. of Liege, (Belgium)
  17. Theoretical Materials Physics/Q-Mat/CESAM, Université de Liège (B5), B-4000 Liège, Belgium
  18. Institut de Ciència de Materials de Barcelona (ICMAB-CSIC) (Spain)
  19. Institut de Ciència de Materials de Barcelona (ICMAB-CSIC) (Spain); Univ. Autonoma de Barcelona (Spain)
  20. Universite Catholique de Louvain, Louvain-la-Neuve (Belgium); European Theoretical Spectroscopy Facility (United Kingdom); Interuniversity Microelectronics Centre (IMEC), Leuven (Belgium)
  21. Universite Catholique de Louvain, Louvain-la-Neuve (Belgium); Rensselaer Polytechnic Inst., Troy, NY (United States)
  22. European Theoretical Spectroscopy Facility (United Kingdom); Univ. of Liege, (Belgium); Catalan Institute of Nanoscience and Nanotechnology (ICN2), Barcelona (Spain)
  23. Alternative Energies and Atomic Energy Commission (CEA), Saint-Paul-Lez-Durance (France); Chalmers University of Technology, Gothenburg (Sweden)
  24. Dalhousie Univ., Halifax, NS (Canada)
  25. Universite Catholique de Louvain, Louvain-la-Neuve (Belgium); European Theoretical Spectroscopy Facility (United Kingdom); Skolkovo Institute of Science and Technology, Moscow (Russia)
+ Show Author Affiliations
ABINIT is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theory, density-functional perturbation theory (DFPT), many-body perturbation theory (GW approximation and Bethe–Salpeter equation), and more specific or advanced formalisms, such as dynamical mean-field theory (DMFT) and the “temperature-dependent effective potential” approach for anharmonic effects. Relying on planewaves for the representation of wavefunctions, density, and other space-dependent quantities, with pseudopotentials or projector-augmented waves (PAWs), it is well suited for the study of periodic materials, although nanostructures and molecules can be treated with the supercell technique. The present article starts with a brief description of the project, a summary of the theories upon which ABINIT relies, and a list of the associated capabilities. It then focuses on selected capabilities that might not be present in the majority of electronic structure packages either among planewave codes or, in general, treatment of strongly correlated materials using DMFT; materials under finite electric fields; properties at nuclei (electric field gradient, Mössbauer shifts, and orbital magnetization); positron annihilation; Raman intensities and electro-optic effect; and DFPT calculations of response to strain perturbation (elastic constants and piezoelectricity), spatial dispersion (flexoelectricity), electronic mobility, temperature dependence of the gap, and spin-magnetic-field perturbation. The ABINIT DFPT implementation is very general, including systems with van der Waals interaction or with noncollinear magnetism. Community projects are also described: generation of pseudopotential and PAW datasets, high-throughput calculations (databases of phonon band structure, second-harmonic generation, and GW computations of bandgaps), and the library libpaw. ABINIT has strong links with many other software projects that are briefly mentioned.
Research Organization:
Univ. of California, Oakland, CA (United States); West Virginia Univ., Morgantown, WV (United States)
Sponsoring Organization:
Belgian Fonds National de la Recherche Scientifique (FNRS); Communauté Française de Belgique; Consortium des Equipements de Calcul Intensif; French National Research Agency; Ministerio de Economia, Industria y Competitividad; National Science Foundation (NSF); Natural Sciences and Engineering Research Council of Canada (NSERC); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; Walloon Region
Grant/Contract Number:
AC02-05CH11231; SC0016176; SC0019491
OSTI ID:
1802853
Alternate ID(s):
OSTI ID: 1606069
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 12 Vol. 152; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

References (190)

Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure journal November 2010
FireWorks: a dynamic workflow system designed for high-throughput applications: FireWorks: A Dynamic Workflow System Designed for High-Throughput Applications journal May 2015
Semiempirical GGA-type density functional constructed with a long-range dispersion correction journal January 2006
Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications journal January 2011
Light Scattering in Solids II book January 1982
First-Principles Calculation of Electric Field Gradients in Metals, Semiconductors, and Insulators journal May 2008
VMD: Visual molecular dynamics journal February 1996
Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure journal April 2008
Specification of an extensible and portable file format for electronic structure and crystallographic data journal October 2008
Finite homogeneous electric fields in the projector augmented wave formalism: Applications to linear and nonlinear response journal June 2012
Pseudopotentials for high-throughput DFT calculations journal January 2014
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 journal February 2014
Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective journal March 2018
Sharing electronic structure and crystallographic data with ETSF_IO journal November 2008
ABINIT: First-principles approach to material and nanosystem properties journal December 2009
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures journal June 2012
Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format journal April 2014
TRIQS: A toolbox for research on interacting quantum systems journal November 2015
TRIQS/CTHYB: A continuous-time quantum Monte Carlo hybridisation expansion solver for quantum impurity problems journal March 2016
Efficient on-the-fly interpolation technique for Bethe–Salpeter calculations of optical spectra journal June 2016
Recent developments in the ABINIT software package journal August 2016
A wavelet-based Projector Augmented-Wave (PAW) method: Reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set journal November 2016
DynaPhoPy: A code for extracting phonon quasiparticles from molecular dynamics simulations journal December 2017
The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table journal May 2018
The psml format and library for norm-conserving pseudopotential data curation and interoperability journal June 2018
BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients journal October 2018
The Abinitproject: Impact, environment and recent developments journal March 2020
Electronic structure calculations of positron lifetimes in SiC: Self-consistent schemes and relaxation effect journal May 2014
Recent developments in libxc — A comprehensive library of functionals for density functional theory journal January 2018
A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions journal April 2001
First-principles computation of material properties: the ABINIT software project journal November 2002
Electronic Structure book January 2004
Projector Augmented Wave Method Incorporated into Gauss-Type Atomic Orbital Based Density Functional Theory journal June 2017
Accurate First Principles Prediction of 17 O NMR Parameters in SiO 2 :  Assignment of the Zeolite Ferrierite Spectrum journal January 2003
First-Principles Characterization of the P 2 1 ab Ferroelectric Phase of Aurivillius Bi 2 WO 6 journal June 2014
Theoretical determination of the Raman spectra of MgSiO 3 perovskite and post-perovskite at high pressure journal January 2006
Microscopic response to inhomogeneous deformations in curvilinear coordinates journal November 2013
Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction journal August 2017
High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials journal January 2017
High-throughput density-functional perturbation theory phonons for inorganic materials journal May 2018
First-principles study of the dynamical and nonlinear optical properties of urea single crystals journal January 2010
van der Waals dispersion interactions in molecular materials: beyond pairwise additivity journal January 2015
A Powder Technique for the Evaluation of Nonlinear Optical Materials journal July 1968
Strongly Correlated Electron Materials: Dynamical Mean-Field Theory and Electronic Structure
  • 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 https://doi.org/10.1063/1.1800733
conference January 2004
Daubechies wavelets as a basis set for density functional pseudopotential calculations journal July 2008
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal July 2013
Temperature dependence of the electronic structure of semiconductors and insulators journal September 2015
Theory of the temperature dependence of electronic band structures journal June 1976
Anharmonic crystals journal January 1968
Density functional theory of non-collinear magnetism journal March 1988
First-principles calculations of the nonlinear optical susceptibilities and Raman scattering spectra of lithium niobate journal October 2007
Computation of Mössbauer isomer shifts from first principles journal April 2009
Raman scattering intensities in BaTiO 3 and PbTiO 3 prototypical ferroelectrics from density functional theory journal April 2009
A self-consistent DFT + DMFT scheme in the projector augmented wave method: applications to cerium, Ce 2 O 3 and Pu 2 O 3 with the Hubbard I solver and comparison to DFT + U journal February 2012
Anharmonic force constants extracted from first-principles molecular dynamics: applications to heat transfer simulations journal May 2014
First-principles calculations of momentum distributions of annihilating electron–positron pairs in defects in UO 2 journal November 2016
A unified and efficient theory for the structural properties of actinides and phases of plutonium journal September 2018
Positron lifetimes of bare and hydrogenated zirconium vacancies in cubic yttria-stabilized zirconia: an ab initio study journal May 2019
Generalized Gradient Approximation Made Simple journal October 1996
Comment on “Generalized Gradient Approximation Made Simple” journal January 1998
Scattering of Neutrons by an Anharmonic Crystal journal December 1962
Inhomogeneous Electron Gas journal November 1964
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal August 1965
Adiabatic density-functional perturbation theory journal August 1995
Nonlinear Optical Coefficients and the Raman Scattering Efficiency of LO and TO Phonons in Acentric Insulating Crystals journal April 1970
Anomalous thermal expansion and chiral phonons in BiB 3 O 6 journal August 2019
Microscopic theory of electron-phonon interaction in insulators or semiconductors journal January 1976
New method for solving Boltzmann's equation for electrons in metals journal May 1978
Nonlinear ionic pseudopotentials in spin-density-functional calculations journal August 1982
Temperature dependence of the direct gap of Si and Ge journal April 1983
Optical functions of silicon between 1.7 and 4.7 eV at elevated temperatures journal June 1983
Electron-positron density-functional theory journal September 1986
Density-functional approach to nonlinear-response coefficients of solids journal June 1989
Ab initio calculation of phonon dispersions in semiconductors journal March 1991
Theory of polarization of crystalline solids journal January 1993
Additional condition for transferability in pseudopotentials journal August 1993
Piezoelectricity journal February 1972
Projector augmented-wave method journal December 1994
Gradient correction for positron states in solids journal March 1995
Ab initio calculation of the thermodynamic properties and atomic temperature factors of SiO 2 α-quartz and stishovite journal April 1995
Electron-positron Car-Parrinello methods: Self-consistent treatment of charge densities and ionic relaxations journal October 1995
Calculation of positron states and annihilation in solids: A density-gradient-correction scheme journal June 1996
Ab initio study of the volume dependence of dynamical and thermodynamical properties of silicon journal February 1996
Electron-phonon interactions and related physical properties of metals from linear-response theory journal December 1996
First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm journal April 1997
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory journal April 1997
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Fully unconstrained noncollinear magnetism within the projector augmented-wave method journal November 2000
Berry-phase treatment of the homogeneous electric field perturbation in insulators journal March 2001
Ab initio calculations of exchange interactions, spin-wave stiffness constants, and Curie temperatures of Fe, Co, and Ni journal October 2001
Frequency-dependent local interactions and low-energy effective models from electronic structure calculations journal November 2004
Metric tensor formulation of strain in density-functional perturbation theory journal January 2005
Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory journal March 2005
Temperature dependence of the electro-optic tensor and refractive indices of Ba Ti O 3 from first principles journal April 2005
First-order Raman spectra of A B 1 ∕ 2 ′ B 1 ∕ 2 ″ O 3 double perovskites journal June 2005
Generalized-gradient-functional treatment of strain in density-functional perturbation theory journal July 2005
Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory journal July 2005
Calculations of Hubbard U from first-principles journal September 2006
Noncollinear magnetism in density functional calculations journal March 2007
Method to extract anharmonic force constants from first principles calculations journal April 2008
γ and β cerium: LDA + U calculations of ground-state parameters journal April 2008
Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals journal May 2008
Density functional perturbation theory with spin-orbit coupling: Phonon band structure of lead journal July 2008
Wannier interpolation scheme for phonon-induced potentials: Application to bulk MgB 2 , W, and the ( 1 × 1 ) H-covered W(110) surface journal July 2008
Approximation to density functional theory for the calculation of band gaps of semiconductors journal September 2008
First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures journal October 2008
First-principles study of the nuclear quadrupole resonance parameters and orbital ordering in LaTiO 3 journal January 2009
Prediction of Raman spectra with ultrasoft pseudopotentials journal September 2011
Thermal conductivity of half-Heusler compounds from first-principles calculations journal September 2011
First-principles theory of frozen-ion flexoelectricity journal November 2011
Lattice dynamics of anharmonic solids from first principles journal November 2011
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 investigation of energetics and positron lifetimes of fully relaxed monovacancies with various charge states in 3 C -SiC and 6 H -SiC journal June 2013
Optimized norm-conserving Vanderbilt pseudopotentials journal August 2013
First-principles study of excitonic effects in Raman intensities journal September 2013
Temperature-dependent effective third-order interatomic force constants from first principles journal October 2013
Flexoelectricity from density-functional perturbation theory journal November 2013
First-principles theory and calculation of flexoelectricity journal November 2013
Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium journal March 2014
Positron annihilation spectroscopy investigation of vacancy clusters in silicon carbide: Combining experiments and electronic structure calculations journal April 2014
Linear electro-optic effect in multiferroic BiFeO 3 thin films journal May 2014
Thermodynamics of the α - γ transition in cerium from first principles journal May 2014
High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model journal November 2014
Coupled experimental and DFT + U investigation of positron lifetimes in UO 2 journal November 2014
Surface control of flexoelectricity journal November 2014
High pressure-temperature phase diagram and equation of state of titanium journal April 2015
Comparative analysis of models for the α − γ phase transition in cerium: A DFT+DMFT study using Wannier orbitals journal April 2015
Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs journal August 2015
Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure journal August 2015
Two-component density functional theory within the projector augmented-wave approach: Accurate and self-consistent computations of positron lifetimes and momentum distributions journal September 2015
Thermal evolution of vibrational properties of α -U journal November 2015
Interatomic force constants including the DFT-D dispersion contribution journal April 2016
First-principles DFT+DMFT calculations of structural properties of actinides: Role of Hund's exchange, spin-orbit coupling, and crystal structure journal September 2016
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
High-temperature and high-pressure phase transitions in uranium journal February 2017
Phonon spectra of plutonium at high temperatures journal March 2017
Anharmonic interatomic force constants and thermal conductivity from Grüneisen parameters: An application to graphene journal July 2017
Automation methodologies and large-scale validation for G W : Towards high-throughput G W calculations journal October 2017
Ab initio calculation of spin fluctuation spectra using time-dependent density functional perturbation theory, plane waves, and pseudopotentials journal January 2018
Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to the full first-principles theory and the Fröhlich polaron journal March 2018
Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors journal March 2018
Current-density implementation for calculating flexoelectric coefficients journal August 2018
Quantum theory of mechanical deformations journal September 2018
First-principles calculation of Coulomb interaction parameters for lanthanides: Role of self-consistence and screening processes journal November 2018
Metric wave approach to flexoelectricity within density functional perturbation theory journal February 2019
Projector augmented-wave formulation of response to strain and electric-field perturbation within density functional perturbation theory journal March 2019
Ab initio calculations of the B1-B2 phase transition in MgO journal March 2019
Density functional perturbation theory within noncollinear magnetism journal May 2019
Algorithms for optimized maximum entropy and diagnostic tools for analytic continuation journal August 2016
Ab Initio Finite-Temperature Excitons journal September 2008
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data journal February 2009
Towards a Bulk Theory of Flexoelectricity journal September 2010
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
Many-Body Effects on the Zero-Point Renormalization of the Band Structure journal May 2014
Fröhlich Electron-Phonon Vertex from First Principles journal October 2015
Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the G W Method: Correlation-Enhanced Interactions and Superconductivity in Ba 1 − x K x BiO 3 journal May 2019
Superconducting Symmetries of Sr 2 RuO 4 from First-Principles Electronic Structure journal November 2019
Green’s-function approach to linear response in solids journal May 1987
Density-Polarization Functional Theory of the Response of a Periodic Insulating Solid to an Electric Field journal May 1995
Linear Response Calculations of Spin Fluctuations journal September 1998
First-Principles Approach to Insulators in Finite Electric Fields journal August 2002
Van der Waals Density Functional for Layered Structures journal September 2003
Van der Waals Density Functional for General Geometries journal June 2004
First-Principles Study of the Electro-Optic Effect in Ferroelectric Oxides journal October 2004
Continuous-Time Solver for Quantum Impurity Models journal August 2006
Vibrational and dielectric properties of the bulk transition metal dichalcogenides journal June 2018
Searching for materials with high refractive index and wide band gap: A first-principles high-throughput study journal April 2019
Vibrational and dielectric properties of monolayer transition metal dichalcogenides journal July 2019
Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies: The Importance of Local Anharmonicity Revealed by Ab initio Thermodynamics journal February 2014
First-Principles Theory of Spatial Dispersion: Dynamical Quadrupoles and Flexoelectricity journal June 2019
Theory of positrons in solids and on solid surfaces journal July 1994
Macroscopic polarization in crystalline dielectrics: the geometric phase approach journal July 1994
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions journal January 1996
Phonons and related crystal properties from density-functional perturbation theory journal July 2001
Electronic excitations: density-functional versus many-body Green’s-function approaches journal June 2002
Electronic structure calculations with dynamical mean-field theory journal August 2006
Defect identification in semiconductors with positron annihilation: Experiment and theory journal November 2013
Electron-phonon interactions from first principles journal February 2017
Reproducibility in density functional theory calculations of solids journal March 2016
Statistical Physics of Crystals and Liquids book January 2003
Dipolar Lattice-Sums with Applications to the Exciton Bands of Anthracene Crystal and the Crystal Field due to Point Charges journal April 1977
Predicting and Designing Optical Properties of Inorganic Materials journal July 2015
A brief introduction to the ABINIT software package journal January 2005
High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials dataset January 2022
High-throughput Density-Functional Perturbation Theory phonons for inorganic materials [Supplemental Data] collection April 2018
Positron States at Li- and O-adsorbed Fe(001) Ferromagnetic Surfaces Studied by Two-Component Density Functional Theory journal November 2016
Spin-polarized annihilation lifetime of positron of d 0 ferromagnetism in gallium nitride: A two-component density functional theory simulation journal March 2016

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