• KSSOLV

  • Referenced in 35 articles [sw06806]
  • developing new algorithms for solving the Kohn-Sham equations and is designed to enable researchers ... toolbox makes use of the object-oriented 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 Kohn-Sham program. The user provides the formulae that define ... with the gradients necessary for Kohn-Sham 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 Kohn-Sham equations, or within the Hartree-Fock...
  • PROFESS

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

  • Referenced in 1 article [sw06043]
  • program for calculating the electron-photon coupling using maximally localized Wannier functions EPW makes ... real-space formulation and combines the Kohn-Sham electronic eigenstates and the vibrational eigenmodes provided...
  • PyCDFT

  • Referenced in 1 article [sw33370]
  • constraint potentials are added to the Kohn-Sham Hamiltonian. Here we demonstrate ... flexible package for performing CDFT calculations. The program is available at https://github.com/hema-ted/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 high-level 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 Maximally-Localised Wannier...
  • AMBER

  • Referenced in 57 articles [sw01333]
  • AmberTools is a set of programs for biomolecular...
  • L-BFGS

  • Referenced in 852 articles [sw03229]
  • Algorithm 778: L-BFGS-B Fortran subroutines for...
  • ONETEP

  • Referenced in 16 articles [sw03256]
  • ONETEP (Order-N Electronic Total Energy Package) is...