Category: Density functional theory software

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 a
Vienna Ab initio Simulation Package
The Vienna Ab initio Simulation Package, better known as VASP, is a package for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmente
SIESTA (computer program)
SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is an original method and its computer program implementation, to perform efficient electronic structure calculations and
FHI-aims (Fritz Haber Institute ab initio materials simulations) is a software package for computational molecular and materials science written in Fortran. It uses density functional theory and many-
Amsterdam Density Functional
Amsterdam Density Functional (ADF) is a program for first-principles electronic structure calculations that makes use of density functional theory (DFT). ADF was first developed in the early seventies
The FLEUR code (also Fleur or fleur) is an open-source scientific software package for the simulation of material properties of crystalline solids, thin films, and surfaces. It implements Kohn-Sham de
CONQUEST is a linear scaling, or O(N), density functional theory (DFT) electronic structure open-source code. The code is designed to perform DFT calculations on very large systems containing many tho
ONETEP (Order-N Electronic Total Energy Package) is a linear-scaling density functional theory software package able to run on parallel computers. It uses a basis of non-orthogonal generalized Wannier
Quantum ESPRESSO is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License. It is based o
CASTEP (originally from CAmbridge Serial Total Energy Package) is a shared-source academic and commercial software package which uses density functional theory with a plane wave basis set to calculate
DMol3 is a commercial (and academic) software package which uses density functional theory with a numerical radial function basis set to calculate the electronic properties of molecules, clusters, sur
Atomistix Virtual NanoLab
Atomistix Virtual NanoLab (VNL) is a commercial point-and-click software for simulation and analysis of physical and chemical properties of nanoscale devices. Virtual NanoLab is developed and sold com
DP code
DP is a free software package for physicists implementing ab initio linear-response TDDFT (time-dependent density functional theory) in frequency-reciprocal space and on a plane wave basis set. It all
BigDFT is a free software package for physicists and chemists, distributed under the GNU General Public License, whose main program allows the total energy, charge density, and electronic structure of
The WIEN2k package is a computer program written in Fortran which performs quantum mechanical calculations on periodic solids. It uses the full-potential (linearized) augmented plane-wave and local-or
PARSEC is a package designed to perform electronic structure calculations of solids and molecules using density functional theory (DFT). The acronym stands for Pseudopotential Algorithm for Real-Space
CP2K is a freely available (GPL) quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, mater
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 pseudo
Atomistix ToolKit
Atomistix ToolKit (ATK) is a commercial software for atomic-scale modeling and simulation of nanosystems. The software was originally developed by Atomistix A/S, and was later acquired by QuantumWise
Car–Parrinello molecular dynamics
Car–Parrinello molecular dynamics or CPMD refers to either a method used in molecular dynamics (also known as the Car–Parrinello method) or the computational chemistry software package used to impleme