• ABINIT

  • Referenced in 48 articles [sw06111]
  • nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave ... computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation...
  • Quantum Espresso

  • Referenced in 52 articles [sw06129]
  • calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving...
  • WIEN2k

  • Referenced in 43 articles [sw04975]
  • electronic structure calculations of solids using density functional theory (DFT). It is based...
  • GAMESS

  • Referenced in 40 articles [sw03002]
  • Cluster approaches, as well as the Density Functional Theory approximation. Excited states can be computed...
  • VASP

  • Referenced in 16 articles [sw19550]
  • many-body Schrödinger equation, either within density functional theory (DFT), solving the Kohn-Sham equations ... Hartree-Fock approach with density functional theory are implemented as well. Furthermore, Green’s functions ... electron orbitals, the electronic charge density, and the local potential are expressed in plane wave...
  • OCTOPUS

  • Referenced in 21 articles [sw08525]
  • Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form...
  • PARSEC

  • Referenced in 20 articles [sw22333]
  • electronic structure of matter, within density-functional theory. PARSEC is optimized for massively parallel computing...
  • CASTEP

  • Referenced in 19 articles [sw18310]
  • CASTEP code. First-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials...
  • ONETEP

  • Referenced in 16 articles [sw03256]
  • quantum-mechanical calculations based on density-functional theory...
  • fhi98PP

  • Referenced in 11 articles [sw17871]
  • calculations of poly-atomic systems using density-functional theory. The package fhi98PP allows ... generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude ... free atom. Various parameterizations of the local-density approximation and the generalized gradient approximation...
  • CheFSI

  • Referenced in 16 articles [sw22461]
  • Kohn-Sham equation. First-principles {it density functional theory} (DFT) calculations for the electronic structure...
  • WIEN97

  • Referenced in 10 articles [sw14850]
  • structure calculations. It is based on density functional theory and uses the local (spin) density...
  • DGDFT

  • Referenced in 7 articles [sw41922]
  • Massively Parallel Method for Large Scale Density Functional Theory Calculations. We describe a massively parallel ... recently developed discontinuous Galerkin density functional theory (DGDFT) [J. Comput. Phys. 2012, 231, 2140] method ... DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self ... selected inversion (PEXSI) technique to compute electron density, energy and atomic forces, we can make...
  • Libxc

  • Referenced in 10 articles [sw06863]
  • library of exchange-correlation functionals for density-functional theory. The aim is to provide ... reliable set of exchange and correlation functionals that can be used by all the ETSF ... functionals: LDA, GGA, hybrids, mGGA (experimental) and LCA (not working). These functionals depend on local ... depends only on the values of the density -- and the gradient of the density...
  • ClusterES

  • Referenced in 10 articles [sw18311]
  • spectral scheme for Kohn-Sham density functional theory of clusters. Starting from the observation that...
  • PROFESS

  • Referenced in 6 articles [sw04202]
  • linear scaling program for orbital-free density functional theory calculations Orbital-free density functional theory ... variationally minimizing with respect to the electron density. No orbitals are used in the evaluation ... 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...
  • SPARC

  • Referenced in 6 articles [sw22290]
  • difference formulation and parallel implementation of density functional theory: isolated clusters. As the first component ... difference formulation and parallel implementation of Density Functional Theory (DFT) for isolated clusters. Specifically, utilizing...
  • BerkeleyGW

  • Referenced in 8 articles [sw17734]
  • based on the many-body perturbation theory employing the ab initio GW and GW plus ... used in conjunction with many density-functional theory codes for ground-state properties, including PARATEC...
  • Psi4

  • Referenced in 8 articles [sw16552]
  • quantum chemistry, encompassing Hartree–Fock and density-functional theory to configuration interaction and coupled cluster...
  • transiesta

  • Referenced in 8 articles [sw33754]
  • method is based on the density-functional theory DFT as implemented in the well tested...