• FFTW

  • Referenced in 499 articles [sw04126]
  • library for computing the discrete Fourier transform (DFT) in one or more dimensions, of arbitrary...
  • ABINIT

  • Referenced in 45 articles [sw06111]
  • periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis. ABINIT also ... optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics...
  • WIEN2k

  • Referenced in 43 articles [sw04975]
  • calculations of solids using density functional theory (DFT). It is based on the full-potential...
  • GAMESS

  • Referenced in 38 articles [sw03002]
  • computed by CI, EOM, or TD-DFT procedures. Nuclear gradients are available, for automatic geometry...
  • OCTOPUS

  • Referenced in 20 articles [sw08525]
  • described quantum-mechanically within density-functional theory (DFT), in its time-dependent form (TDDFT) when...
  • CheFSI

  • Referenced in 12 articles [sw22461]
  • equation. First-principles {it density functional theory} (DFT) calculations for the electronic structure problem require ... usually the most expensive part in DFT calculations. Sparse iterative diagonalization methods that compute explicit ... speedup over iterative diagonalization methods for the DFT self-consistent field (SCF) calculations. However...
  • VASP

  • Referenced in 14 articles [sw19550]
  • Schrödinger equation, either within density functional theory (DFT), solving the Kohn-Sham equations, or within...
  • pyFFTW

  • Referenced in 6 articles [sw15538]
  • that FFTW can perform. Both the complex DFT and the real DFT are supported...
  • transiesta

  • Referenced in 6 articles [sw33754]
  • based on the density-functional theory DFT as implemented in the well tested SIESTA approach ... compare our results to earlier ab initio DFT calculations or experiments, and we point...
  • CP2K

  • Referenced in 8 articles [sw15391]
  • framework for different modeling methods such as DFT using the mixed Gaussian and plane waves...
  • ADF

  • Referenced in 5 articles [sw19393]
  • Amsterdam Density Functional. Powerful DFT software for modeling chemistry. Our flagship computational chemistry program Amsterdam ... predicting structure, reactivity, and spectra of molecules. DFT calculations are easily prepared and analyzed with...
  • CONQUEST

  • Referenced in 4 articles [sw02551]
  • While the success of density functional theory (DFT ... have practical codes showing this scaling for DFT started to appear. We report recent progress ... which performs [MATHEMATICAL SCRIPT CAPITAL O](N ) DFT calculations on parallel computers...
  • PROFESS

  • Referenced in 6 articles [sw04202]
  • kinetic energy (unlike Kohn-Sham DFT), and the method scales nearly linearly with the size...
  • DFT-FE

  • Referenced in 2 articles [sw33910]
  • DFT-FE - A massively parallel adaptive finite-element code for large-scale density functional theory ... efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations ... electrons) using Kohn–Sham density functional theory (DFT). DFT-FE is based on a local ... space variational formulation of the Kohn–Sham DFT energy functional that is discretized using...
  • GAMESS-UK

  • Referenced in 5 articles [sw08120]
  • molecular electronic structure program for performing SCF-, DFT- and MCSCF-gradient calculations, together with...
  • RESCU

  • Referenced in 2 articles [sw18285]
  • based Kohn-Sham density functional theory (KS-DFT) solver. We demonstrate that RESCU can compute ... power of RESCU in solving KS-DFT problems using many examples running ... total 5399 atoms. The KS-DFT is entirely converged in a few hours ... solving thousands of atoms by KS-DFT on a modest computer cluster...
  • AAFFT

  • Referenced in 4 articles [sw25344]
  • Evaluation of a Sub-Linear Time Sparse DFT Algorithm”. If you use AAFFT for your...
  • APE

  • Referenced in 4 articles [sw26729]
  • many of the most popular DFT codes. These include (in no particular order): Siesta; Octopus...
  • Plato

  • Referenced in 2 articles [sw01180]
  • binding as well as density functional theory (DFT) calculations to be performed within a single ... with extensions to allow high-quality DFT calculations to be performed. DFT calculations can utilise...
  • SPARC

  • Referenced in 2 articles [sw22290]
  • parallel implementation of Density Functional Theory (DFT) for isolated clusters. Specifically, utilizing a local reformulation ... forces to within the desired accuracies in DFT. Through selected examples consisting of a variety ... alternative to plane-wave codes for practical DFT simulations of isolated clusters...