
GAUSSIAN
 Referenced in 194 articles
[sw06118]
 Gaussian is an electronic structure program, used by chemists, chemical engineers, biochemists, physicists and others...

Quantum Espresso
 Referenced in 50 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 89 articles
[sw15192]
 considerable success and wide usage in electronic structure computations, where it is known as Anderson...

UNet
 Referenced in 108 articles
[sw33176]
 ISBI challenge for segmentation of neuronal structures in electron microscopic stacks. Using the same network...

ABINIT
 Referenced in 48 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 34 articles
[sw06806]
 These types of problems arise in electronic structure calculations, which are nowadays essential for studying...

SIESTA
 Referenced in 23 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 30 articles
[sw13937]
 SelInv can be used in electronic structure calculations...

ELPA
 Referenced in 25 articles
[sw18389]
 library: scalable parallel eigenvalue solutions for electronic structure theory and computational science...

MOLPRO
 Referenced in 23 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...

Multisim
 Referenced in 47 articles
[sw06447]
 intermediate step of constructing real electronic devices with structurally stable hyperbolic chaos, which...

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

DIMACS
 Referenced in 571 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 16 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...

ASE
 Referenced in 16 articles
[sw30602]
 performed through interfaces to many external electronic structure codes or force fields using a uniform...

pymatgen
 Referenced in 14 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...

CheFSI
 Referenced in 13 articles
[sw22461]
 functional theory} (DFT) calculations for the electronic structure problem require a solution of the Kohn...

Wannier90
 Referenced in 13 articles
[sw01010]
 interfaced straightforwardly to any electronic structure code. The locality of MLWF can be exploited...

GPAW
 Referenced in 7 articles
[sw22161]
 GPAW  massively parallel electronic structure calculations with pythonbased software. Electronic structure calculations ... used this approach in implementing an electronic structure simulation software GPAW using the combination...