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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

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

FLEUR

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

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

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

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

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

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

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

WIEN2k

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

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

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

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

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