ABINIT
Encyclopedia
ABINIT is an open-source
suite
of programs for materials science
, distributed under the GNU General Public License
. ABINIT implements density functional theory
, using a plane wave basis set and pseudopotential
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
.
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
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.
ABINIT can also compute excited state properties via
Open-source software
Open-source software is computer software that is available in source code form: the source code and certain other rights normally reserved for copyright holders are provided under a software license that permits users to study, change, improve and at times also to distribute the software.Open...
suite
Software suite
A software suite or application suite is a collection of computer programs, usually application software and programming software of related functionality, often sharing a more-or-less common user interface and some ability to smoothly exchange data with each other.Sometimes software makers...
of programs for materials science
Materials science
Materials science is an interdisciplinary field applying the properties of matter to various areas of science and engineering. This scientific field investigates the relationship between the structure of materials at atomic or molecular scales and their macroscopic properties. It incorporates...
, distributed under the GNU General Public License
GNU General Public License
The GNU General Public License is the most widely used free software license, originally written by Richard Stallman for the GNU Project....
. ABINIT implements density functional theory
Density functional theory
Density functional theory is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by...
, using a plane wave basis set and pseudopotential
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.- Atomic physics :...
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
nanoHUB.org is science cyberinfrastructure comprising community-contributed resources and geared toward educational applications, professional networking, and interactive simulation tools for nanotechnology...
.
Overview
ABINIT implements density functional theoryDensity functional theory
Density functional theory is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by...
by solving the Kohn-Sham equations
Kohn-Sham equations
In quantum chemistry, specifically density functional theory, the Kohn–Sham equation is the Schrödinger equation of a fictitious system of non-interacting particles that generate the same density as any given system of interacting particles...
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
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.- Atomic physics :...
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
- 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 theoryTime-dependent density functional theoryTime-dependent density functional theory 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 magnetic fields...
- many-body perturbation theory, using the GW approximationGW approximationThe GW approximation 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 function G and the screened Coulomb interaction W can be truncated after the...
.
See also
- List of quantum chemistry and solid state physics software