
Quantum Espresso
 Referenced in 47 articles
[sw06129]
 calculations and materials modeling, based on densityfunctional theory, plane waves, and pseudopotentials (normconserving...

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

PARSEC
 Referenced in 19 articles
[sw22333]
 electronic structure of matter, within densityfunctional theory. PARSEC is optimized for massively parallel computing...

ONETEP
 Referenced in 16 articles
[sw03256]
 quantummechanical calculations based on densityfunctional theory...

CASTEP
 Referenced in 15 articles
[sw18310]
 CASTEP code. Firstprinciples simulation, meaning densityfunctional theory calculations with plane waves and pseudopotentials...

fhi98PP
 Referenced in 10 articles
[sw17871]
 calculations of polyatomic systems using densityfunctional theory. The package fhi98PP allows ... generate normconserving pseudopotentials adapted to densityfunctional theory totalenergy calculations for a multitude...

Libxc
 Referenced in 8 articles
[sw06863]
 library of exchangecorrelation functionals for densityfunctional theory. The aim is to provide...

BerkeleyGW
 Referenced in 7 articles
[sw17734]
 based on the manybody perturbation theory employing the ab initio GW and GW plus ... used in conjunction with many densityfunctional theory codes for groundstate properties, including PARATEC...

Psi4
 Referenced in 7 articles
[sw16552]
 quantum chemistry, encompassing Hartree–Fock and densityfunctional theory to configuration interaction and coupled cluster...

transiesta
 Referenced in 6 articles
[sw33754]
 method is based on the densityfunctional theory DFT as implemented in the well tested...

ELSI
 Referenced in 3 articles
[sw29868]
 KohnSham eigenvalue problem in densityfunctional theory. The ELSI infrastructure should also be useful...

turboTDDFT
 Referenced in 2 articles
[sw06833]
 Lanczos approach to timedependent densityfunctional perturbation theory. We introduce turboTDDFT, an implementation ... Lanczos approach to linearized timedependent densityfunctional theory, designed to simulate the optical spectra...

TurboEELS
 Referenced in 2 articles
[sw19956]
 Lanczos approach to timedependent densityfunctional perturbation theory. We introduce turboEELS, an implementation ... Lanczos approach to linearized timedependent densityfunctional theory, designed to simulate electron energy loss...

turboTDDFT 2.0
 Referenced in 2 articles
[sw18214]
 algorithms within timedependent densityfunctional perturbation theory. We present a new release ... turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudoHermitian variant ... Lanczos approach to timedependent densityfunctional perturbation theory, and a newly developed Davidsonlike...

PWscf
 Referenced in 1 article
[sw28340]
 calculations of electronicstructure properties within DensityFunctional Theory (DFT), using a PlaneWave...

matador
 Referenced in 1 article
[sw35726]
 analysing, curating and performing highthroughput densityfunctional theory calculations. matador is an aggregator, manipulator...

GPAW
 Referenced in 1 article
[sw06805]
 GPAW is a densityfunctional theory (DFT) Python code based on the projectoraugmented wave...

TOMBO
 Referenced in 1 article
[sw16832]
 valence electrons and nuclei, based on densityfunctional theory. It is based...

edgecount
 Referenced in 1 article
[sw10233]
 Ultimately, the tool in combination with densityfunctional theory or tightbinding method can also...

MPInterfaces
 Referenced in 1 article
[sw27045]
 depth computational analysis using densityfunctional theory or empirical energy models. The package leverages existing...