
VASP
 Referenced in 14 articles
[sw19550]
 equation, either within density functional theory (DFT), solving the KohnSham equations, or within ... equations. Hybrid functionals that mix the HartreeFock approach with density functional theory are implemented...

CheFSI
 Referenced in 12 articles
[sw22461]
 solving the KohnSham equation. Firstprinciples {it density functional theory} (DFT) calculations ... problem require a solution of the KohnSham equation, which requires one to solve...

ClusterES
 Referenced in 5 articles
[sw18311]
 spectral scheme for KohnSham density functional theory of clusters. Starting from the observation that ... most successful methods for solving the KohnSham equations for periodic systems  the planewave...

RESCU
 Referenced in 2 articles
[sw18285]
 RESCU, a powerful MATLABbased KohnSham density functional theory (KSDFT) solver. We demonstrate ... only a subspace spanning the occupied KohnSham states is required, and solving accurately...

PARSEC
 Referenced in 19 articles
[sw22333]
 that solves the KohnSham equations by expressing electron wavefunctions directly in real space ... electronic structure of matter, within densityfunctional theory. PARSEC is optimized for massively parallel computing ... sparsity of the Hamiltonian matrix, the KohnSham equations are solved by direct diagonalization, with...

PEXSI
 Referenced in 1 article
[sw34243]
 electronic structure calculation based on KohnSham density functional theory. It efficiently evaluates certain selected...

ELSI
 Referenced in 3 articles
[sw29868]
 circumvent the KohnSham eigenvalue problem in densityfunctional theory. The ELSI infrastructure should also...

COKOSNUT
 Referenced in 2 articles
[sw22274]
 control of the timedependent KohnSham model. Optimal control of multielectron systems ... framework of the timedependent density functional theory. For this purpose, the MATLAB package COKOSNUT ... quantum control problems governed by the KohnSham equation. This package includes a robust globalized...

PROFESS
 Referenced in 6 articles
[sw04202]
 functional theory calculations Orbitalfree density functional theory (OFDFT) is a first principles quantum mechanics ... density. No orbitals are used in the evaluation of the kinetic energy (unlike KohnSham ... perform (minimize with respect to electron density and/or ion positions and/or cell lattice vectors ... options for the computation (such as which functionals you want it to use). Based...

dfauto
 Referenced in 1 article
[sw33736]
 Automatic code generation in density functional theory. We present a program, dfauto, that uses automatic ... LATeX documentation for implementing density functionals in a KohnSham program. The user provides...

PyCDFT
 Referenced in 1 article
[sw33370]
 designed to interface with existing density functional theory (DFT) codes to perform CDFT calculations where ... constraint potentials are added to the KohnSham Hamiltonian. Here we demonstrate...

TOMBO
 Referenced in 1 article
[sw16832]
 valence electrons and nuclei, based on densityfunctional theory. It is based ... mixedbasis approach, in which the KohnSham (KS) wave function is expressed...

Gmsh
 Referenced in 602 articles
[sw00366]
 Gmsh is a 3D finite element grid generator...

hypre
 Referenced in 272 articles
[sw00426]
 hypre is a software library for the solution...

LAPACK
 Referenced in 1642 articles
[sw00503]
 LAPACK is written in Fortran 90 and provides...

Maple
 Referenced in 5124 articles
[sw00545]
 The result of over 30 years of cutting...

Matlab
 Referenced in 12309 articles
[sw00558]
 MATLAB® is a highlevel language and interactive...

rbMIT
 Referenced in 140 articles
[sw00784]
 The rbMIT © MIT Software package implements in Matlab...

ScaLAPACK
 Referenced in 404 articles
[sw00830]
 ScaLAPACK is an acronym for scalable linear algebra...

SLEPc
 Referenced in 160 articles
[sw00875]
 SLEPc the Scalable Library for Eigenvalue Problem Computations...