
FFTW
 Referenced in 501 articles
[sw04126]
 library for computing the discrete Fourier transform (DFT) in one or more dimensions, of arbitrary...

ABINIT
 Referenced in 46 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 fullpotential...

GAMESS
 Referenced in 38 articles
[sw03002]
 computed by CI, EOM, or TDDFT procedures. Nuclear gradients are available, for automatic geometry...

OCTOPUS
 Referenced in 20 articles
[sw08525]
 described quantummechanically within densityfunctional theory (DFT), in its timedependent form (TDDFT) when...

CheFSI
 Referenced in 12 articles
[sw22461]
 equation. Firstprinciples {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 selfconsistent field (SCF) calculations. However...

VASP
 Referenced in 15 articles
[sw19550]
 Schrödinger equation, either within density functional theory (DFT), solving the KohnSham 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 densityfunctional 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 KohnSham DFT), and the method scales nearly linearly with the size...

DFTFE
 Referenced in 2 articles
[sw33910]
 DFTFE  A massively parallel adaptive finiteelement code for largescale density functional theory ... efficient and massively parallel finiteelement code, DFTFE, for largescale abinitio calculations ... electrons) using Kohn–Sham density functional theory (DFT). DFTFE is based on a local ... space variational formulation of the Kohn–Sham DFT energy functional that is discretized using...

GAMESSUK
 Referenced in 5 articles
[sw08120]
 molecular electronic structure program for performing SCF, DFT and MCSCFgradient calculations, together with...

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

AAFFT
 Referenced in 4 articles
[sw25344]
 Evaluation of a SubLinear 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 highquality 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 planewave codes for practical DFT simulations of isolated clusters...