• ClusterES

  • Referenced in 10 articles [sw18311]
  • spectral scheme for Kohn-Sham density functional theory of clusters. Starting from the observation that ... most successful methods for solving the Kohn-Sham equations for periodic systems - the plane-wave...
  • CheFSI

  • Referenced in 16 articles [sw22461]
  • solving the Kohn-Sham equation. First-principles {it density functional theory} (DFT) calculations ... problem require a solution of the Kohn-Sham equation, which requires one to solve...
  • VASP

  • Referenced in 16 articles [sw19550]
  • equation, either within density functional theory (DFT), solving the Kohn-Sham equations, or within ... equations. Hybrid functionals that mix the Hartree-Fock approach with density functional theory are implemented...
  • RESCU

  • Referenced in 3 articles [sw18285]
  • RESCU, a powerful MATLAB-based Kohn-Sham density functional theory (KS-DFT) solver. We demonstrate ... only a subspace spanning the occupied Kohn-Sham states is required, and solving accurately...
  • PARSEC

  • Referenced in 20 articles [sw22333]
  • that solves the Kohn-Sham equations by expressing electron wave-functions directly in real space ... electronic structure of matter, within density-functional theory. PARSEC is optimized for massively parallel computing ... sparsity of the Hamiltonian matrix, the Kohn-Sham equations are solved by direct diagonalization, with...
  • PEXSI

  • Referenced in 1 article [sw34243]
  • electronic structure calculation based on Kohn-Sham density functional theory. It efficiently evaluates certain selected...
  • ELSI

  • Referenced in 3 articles [sw29868]
  • circumvent the Kohn-Sham eigenvalue problem in density-functional theory. The ELSI infrastructure should also...
  • DGDFT

  • Referenced in 7 articles [sw41922]
  • theory (DGDFT) [J. Comput. Phys. 2012, 231, 2140] method, for efficient large-scale Kohn-Sham ... DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self ... represent the solution to the Kohn-Sham equations. The use of the ALB set provides ... represent the solution to the Kohn-Sham problem for a desired level of accuracy...
  • COKOSNUT

  • Referenced in 3 articles [sw22274]
  • control of the time-dependent Kohn-Sham model. Optimal control of multi-electron systems ... framework of the time-dependent density functional theory. For this purpose, the MATLAB package COKOSNUT ... quantum control problems governed by the Kohn-Sham equation. This package includes a robust globalized...
  • DFTK

  • Referenced in 2 articles [sw41387]
  • density-functional theory (DFT) algorithms. In its basic formulation it solves periodic Kohn-Sham equations...
  • PROFESS

  • Referenced in 6 articles [sw04202]
  • functional theory calculations Orbital-free density functional theory (OFDFT) is a first principles quantum mechanics ... density. No orbitals are used in the evaluation of the kinetic energy (unlike Kohn-Sham ... 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 Kohn-Sham 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 Kohn-Sham Hamiltonian. Here we demonstrate...
  • TOMBO

  • Referenced in 1 article [sw16832]
  • valence electrons and nuclei, based on density-functional theory. It is based ... mixed-basis approach, in which the Kohn-Sham (KS) wave function is expressed...
  • 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...