ABINIT is an
open-source
Open source is source code that is made freely available for possible modification and redistribution. Products include permission to use the source code, design documents, or content of the product. The open-source model is a decentralized sof ...
suite of programs for
materials science, distributed under the
GNU General Public License
The GNU General Public License (GNU GPL or simply GPL) is a series of widely used free software licenses that guarantee end users the Four Freedoms (Free software), four freedoms to run, study, share, and modify the software. The license was th ...
. ABINIT implements
density functional theory
Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body ...
, using a plane wave basis set and
pseudopotential
In physics, a pseudopotential or effective potential is used as an approximation for the simplified description of complex systems. Applications include atomic physics and neutron scattering. The pseudopotential approximation was first introduced ...
s, to compute the electronic density and derived properties of materials ranging from molecules to surfaces to solids. It is developed collaboratively by researchers throughout the world.
A web-based easy-to-use graphical version, which includes access to a limited set of ABINIT's full functionality, is available for free use through the
nanohub
nanoHUB.org is a science and engineering gateway comprising community-contributed resources and geared toward education, professional networking, and interactive simulation tools for nanotechnology. Funded by the United States National Science F ...
.
The latest version 9.6.1 was released on October 04, 2021.
Overview
ABINIT implements
density functional theory
Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body ...
by solving the
Kohn–Sham equations describing the electrons in a material, expanded in a plane wave basis set and using a self-consistent conjugate gradient method to determine the energy minimum. Computational efficiency is achieved through the use of fast Fourier transforms, and
pseudopotential
In physics, a pseudopotential or effective potential is used as an approximation for the simplified description of complex systems. Applications include atomic physics and neutron scattering. The pseudopotential approximation was first introduced ...
s to describe core electrons. As an alternative to standard norm-conserving pseudopotentials, the projector augmented-wave method
may be used. In addition to total energy, forces and stresses are also calculated so that geometry optimizations and ab initio molecular dynamics may be carried out. Materials that can be treated by ABINIT include insulators, metals, and magnetically ordered systems including Mott-Hubbard insulators.
Derived properties
In addition to computing the electronic ground state of materials, ABINIT implements density functional perturbation theory to compute response functions including
* Phonons
* Dielectric response
* Born effective charges and IR oscillator strength tensor
* Response to strain and elastic properties
* Nonlinear responses, including piezoelectric response, Raman cross sections, and electro-optic response.
ABINIT can also compute excited state properties via
*
time-dependent density functional theory
Time-dependent density-functional theory (TDDFT) is a quantum mechanical theory used in physics and chemistry to investigate the properties and dynamics of many-body systems in the presence of time-dependent potentials, such as electric or magne ...
* many-body perturbation theory, using the
GW approximation
The ''GW'' approximation (GWA) is an approximation made in order to calculate the self-energy of a many-body system of electrons. The approximation is that the expansion of the self-energy ''Σ'' in terms of the single particle Green's function ...
and
Bethe–Salpeter equation
The Bethe–Salpeter equation (named after Hans Bethe and Edwin Salpeter) describes the bound states of a two-body (particles) quantum field theoretical system in a relativistically covariant formalism. The equation was actually first published i ...
.
See also
*
List of quantum chemistry and solid state physics software
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT ...
References
External links
*
Graphical version (web-based) of ABINIT
Computational chemistry software
Density functional theory software
Free physics software
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