
WIEN2k
 Referenced in 20 articles
[sw04975]
 solids using density functional theory (DFT). It is based on the fullpotential (linearized) augmented...

GAMESS
 Referenced in 29 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 10 articles
[sw14850]
 structure calculations of solids using the fullpotential linearizedaugmentedplanewave (LAPW) method ... structure calculations. It is based on density functional theory and uses the local (spin) density...

exciting
 Referenced in 2 articles
[sw22331]
 exciting is a fullpotential allelectron densityfunctionaltheory package implementing the families...

VASP
 Referenced in 6 articles
[sw19550]
 functions methods (GW quasiparticles, and ACFDTRPA) and manybody perturbation theory (2ndorder Møller ... electron orbitals, the electronic charge density, and the local potential are expressed in plane wave...

Libxc
 Referenced in 4 articles
[sw06863]
 library of exchangecorrelation functionals for densityfunctional 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...

DeePMDkit
 Referenced in 1 article
[sw22318]
 potential energy and forces of a water model using data obtained from density functional theory...

Elk
 Referenced in 2 articles
[sw22332]
 LAPW Code. An allelectron fullpotential linearised augmentedplane wave (FPLAPW) code with ... developments in the field of density functional theory (DFT) can be added quickly and reliably...

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 timestep shortens ... point of view of the basic theory of Nbody simulation. It is argued that...

FHIgap
 Referenced in 1 article
[sw10804]
 electrons, even for groundstate densityfunctional theory (DFT) calculations. The situation can become more ... electron GWGW implementation based on the fullpotential 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 allelectron potential on the radial mesh which is used ... transition operators (Tmatrix) 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 497 articles
[sw00044]
 ANSYS offers a comprehensive software suite that spans...

CGAL
 Referenced in 270 articles
[sw00118]
 The goal of the CGAL Open Source Project...

DEA
 Referenced in 216 articles
[sw00194]
 Data Envelopment Analysis (DEA) is becoming an increasingly...

Expokit
 Referenced in 126 articles
[sw00258]
 Expokit provides a set of routines aimed at...

FLIPS
 Referenced in 7 articles
[sw00299]
 FLIPS (Fortran Linear Inverse Problem Solver) is a...

GAP
 Referenced in 2191 articles
[sw00320]
 GAP is a system for computational discrete algebra...

GRTensorII
 Referenced in 32 articles
[sw00393]
 GRTensor II is a computer algebra package for...