• WIEN2k

  • Referenced in 18 articles [sw04975]
  • solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented...
  • GAMESS

  • Referenced in 28 articles [sw03002]
  • Cluster approaches, as well as the Density Functional Theory approximation. Excited states can be computed ... modeled by the discrete Effective Fragment potentials, or continuum models such as the Polarizable Continuum...
  • WIEN97

  • Referenced in 9 articles [sw14850]
  • structure calculations of solids using the full-potential linearized-augmented-plane-wave (LAPW) method ... structure calculations. It is based on density functional theory and uses the local (spin) density...
  • VASP

  • Referenced in 6 articles [sw19550]
  • functions methods (GW quasiparticles, and ACFDT-RPA) and many-body perturbation theory (2nd-order Møller ... electron orbitals, the electronic charge density, and the local potential are expressed in plane wave...
  • Libxc

  • Referenced in 2 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 ... potential at a given point depends only on the values of the density...
  • MLAPM

  • Referenced in 3 articles [sw18063]
  • rather than obtaining the potential from a Green’s function. Refinements can have arbitrary shapes ... closely follow the complex morphology of the density field that evolves. The time-step shortens ... point of view of the basic theory of N-body simulation. It is argued that...
  • FHI-gap

  • Referenced in 1 article [sw10804]
  • electrons, even for ground-state density-functional theory (DFT) calculations. The situation can become more ... electron GWGW implementation based on the full-potential linearized augmented planewave plus local orbital (LAPW...
  • MEAMfit

  • Referenced in 0 articles [sw20100]
  • largely due to the success of density functional theory (DFT). However, for many processes ... resort to effective interatomic potentials that well represent ab initio data on smaller scales...
  • ES2MS

  • Referenced in 0 articles [sw18952]
  • codes To Multiple Scattering (MS) codes. MS theory is based on the partitioning ... charge densities and potentials for each scattering site. For pseudo potential codes, the interface solves ... Poisson equation to construct the all-electron potential on the radial mesh which is used ... transition operators (T-matrix) and Green’s functions in MS codes. We show the algorithm...
  • DensToolKit

  • Referenced in 0 articles [sw20061]
  • electron density (∇ρ∇ρ), electron localization function (ELF) and its gradient, localized orbital locator ... density gradient, localized electrons detector (LED), information entropy, molecular electrostatic potential, kinetic energy densities ... paths of the electron density, under the framework of Quantum Theory of Atoms in Molecules...
  • ANSYS

  • Referenced in 404 articles [sw00044]
  • ANSYS offers a comprehensive software suite that spans...
  • CGAL

  • Referenced in 228 articles [sw00118]
  • The goal of the CGAL Open Source Project...
  • DEA

  • Referenced in 206 articles [sw00194]
  • Data Envelopment Analysis (DEA) is becoming an increasingly...
  • Expokit

  • Referenced in 106 articles [sw00258]
  • Expokit provides a set of routines aimed at...
  • FLIPS

  • Referenced in 6 articles [sw00299]
  • FLIPS (Fortran Linear Inverse Problem Solver) is a...
  • GAP

  • Referenced in 1803 articles [sw00320]
  • GAP is a system for computational discrete algebra...
  • LAPACK

  • Referenced in 1222 articles [sw00503]
  • LAPACK is written in Fortran 90 and provides...
  • Macaulay2

  • Referenced in 1014 articles [sw00537]
  • Macaulay2 is a software system devoted to supporting...
  • Maple

  • Referenced in 3967 articles [sw00545]
  • The result of over 30 years of cutting...