
GAUSSIAN
 Referenced in 181 articles
[sw06118]
 Gaussian is an electronic structure program, used by chemists, chemical engineers, biochemists, physicists and others...

Quantum Espresso
 Referenced in 43 articles
[sw06129]
 integrated suite of computer codes for electronicstructure calculations and materials modeling, based on density ... opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available ... QUANTUM ESPRESSO builds upon newlyrestructured electronicstructure codes that have been developed and tested ... original authors of novel electronicstructure algorithms and applied in the last twenty years...

Anderson
 Referenced in 74 articles
[sw15192]
 considerable success and wide usage in electronic structure computations, where it is known as Anderson...

ABINIT
 Referenced in 45 articles
[sw06111]
 total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules...

WIEN2k
 Referenced in 43 articles
[sw04975]
 program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory ... accurate schemes for band structure calculations. WIEN2k is an allelectron scheme including relativistic effects...

KSSOLV
 Referenced in 32 articles
[sw06806]
 These types of problems arise in electronic structure calculations, which are nowadays essential for studying...

SIESTA
 Referenced in 22 articles
[sw05949]
 computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations ... approaches, such as planewave and allelectron methods.The possibility of treating ... large systems with some firstprinciples electronicstructure methods has opened up new opportunities...

SelInv
 Referenced in 25 articles
[sw13937]
 SelInv can be used in electronic structure calculations...

ELPA
 Referenced in 23 articles
[sw18389]
 library: scalable parallel eigenvalue solutions for electronic structure theory and computational science...

MOLPRO
 Referenced in 20 articles
[sw06125]
 initio programs for molecular electronic structure calculations, designed and maintained by H.J. Werner ... accurate computations, with extensive treatment of the electron correlation problem through the multiconfigurationreference...

PARSEC
 Referenced in 19 articles
[sw22333]
 initio quantummechanical calculations of the electronic structure of matter, within densityfunctional theory. PARSEC...

DIMACS
 Referenced in 530 articles
[sw08221]
 many assumptions about implementation methods and data structures. It provides an opportunity to develop ... algorithm implementations, instance generators, bibliographies, and other electronic artifacts. The challenge organizers are also producing...

VASP
 Referenced in 14 articles
[sw19550]
 atomic scale materials modelling, e.g. electronic structure calculations and quantummechanical molecular dynamics, from first ... VASP, central quantities, like the oneelectron orbitals, the electronic charge density, and the local...

CheFSI
 Referenced in 12 articles
[sw22461]
 functional theory} (DFT) calculations for the electronic structure problem require a solution of the Kohn...

Wannier90
 Referenced in 12 articles
[sw01010]
 interfaced straightforwardly to any electronic structure code. The locality of MLWF can be exploited...

pymatgen
 Referenced in 11 articles
[sw21647]
 representation of Element, Site, Molecule, Structure objects. Extensive input/output support, including support for VASP ... Pourbaix diagrams, diffusion analyses, reactions, etc. Electronic structure analyses, such as density of states...

WIEN97
 Referenced in 10 articles
[sw14850]
 program package allows you to perform electronic structure calculations of solids using the fullpotential ... among the most accurate schemes for band structure calculations. It is based on density functional ... gradient approximation (GGA). It is an allelectron scheme including relativistic effects...

MIKA
 Referenced in 6 articles
[sw08891]
 MIKA: Multigridbased program package for electronic structure calculations. A general realspace multigridbased ... stateoftheart electronic structure calculations is described. The most important part ... multiple geometries. We show examples from electronic structure calculations employing nonlocal pseudopotentials and/or the jellium...

fhi98PP
 Referenced in 10 articles
[sw17871]
 initio pseudopotentials for electronic structure calculations of polyatomic systems using densityfunctional theory...

ASE
 Referenced in 9 articles
[sw30602]
 performed through interfaces to many external electronic structure codes or force fields using a uniform...