
KSSOLV
 Referenced in 35 articles
[sw06806]
 developing new algorithms for solving the KohnSham equations and is designed to enable researchers ... toolbox makes use of the objectoriented programming features available in MATLAB so that...

dfauto
 Referenced in 1 article
[sw33736]
 density functional theory. We present a program, dfauto, that uses automatic code generation to produce ... implementing density functionals in a KohnSham program. The user provides the formulae that define ... with the gradients necessary for KohnSham calculations. The program is implemented in Bourne shell...

VASP
 Referenced in 16 articles
[sw19550]
 initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic ... density functional theory (DFT), solving the KohnSham equations, or within the HartreeFock...

PROFESS
 Referenced in 6 articles
[sw04202]
 PROFESS 2.0: a parallelized, fully linear scaling program for orbitalfree density functional theory calculations ... evaluation of the kinetic energy (unlike KohnSham DFT), and the method scales nearly linearly...

EPW
 Referenced in 1 article
[sw06043]
 program for calculating the electronphoton coupling using maximally localized Wannier functions EPW makes ... realspace formulation and combines the KohnSham electronic eigenstates and the vibrational eigenmodes provided...

PyCDFT
 Referenced in 1 article
[sw33370]
 constraint potentials are added to the KohnSham Hamiltonian. Here we demonstrate ... flexible package for performing CDFT calculations. The program is available at https://github.com/hemated/pycdft/...

Gmsh
 Referenced in 783 articles
[sw00366]
 Gmsh is a 3D finite element grid generator...

hypre
 Referenced in 334 articles
[sw00426]
 hypre is a software library for the solution...

ISOGAT
 Referenced in 318 articles
[sw00457]
 A tutorial 2D MATLAB code for solving elliptic...

LAPACK
 Referenced in 1713 articles
[sw00503]
 LAPACK is written in Fortran 90 and provides...

Maple
 Referenced in 5403 articles
[sw00545]
 The result of over 30 years of cutting...

Matlab
 Referenced in 13702 articles
[sw00558]
 MATLAB® is a highlevel language and interactive...

rbMIT
 Referenced in 146 articles
[sw00784]
 The rbMIT © MIT Software package implements in Matlab...

ScaLAPACK
 Referenced in 421 articles
[sw00830]
 ScaLAPACK is an acronym for scalable linear algebra...

SLEPc
 Referenced in 200 articles
[sw00875]
 SLEPc the Scalable Library for Eigenvalue Problem Computations...

TNPACK
 Referenced in 42 articles
[sw00970]
 We present a FORTRAN package of subprograms for...

Wannier90
 Referenced in 13 articles
[sw01010]
 wannier90: A Tool for Obtaining MaximallyLocalised Wannier...

AMBER
 Referenced in 57 articles
[sw01333]
 AmberTools is a set of programs for biomolecular...

LBFGS
 Referenced in 852 articles
[sw03229]
 Algorithm 778: LBFGSB Fortran subroutines for...

ONETEP
 Referenced in 16 articles
[sw03256]
 ONETEP (OrderN Electronic Total Energy Package) is...