• Quantum Espresso

  • Referenced in 47 articles [sw06129]
  • calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving...
  • OCTOPUS

  • Referenced in 20 articles [sw08525]
  • Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form...
  • PARSEC

  • Referenced in 19 articles [sw22333]
  • electronic structure of matter, within density-functional theory. PARSEC is optimized for massively parallel computing...
  • ONETEP

  • Referenced in 16 articles [sw03256]
  • quantum-mechanical calculations based on density-functional theory...
  • CASTEP

  • Referenced in 15 articles [sw18310]
  • CASTEP code. First-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials...
  • fhi98PP

  • Referenced in 10 articles [sw17871]
  • calculations of poly-atomic systems using density-functional theory. The package fhi98PP allows ... generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude...
  • Libxc

  • Referenced in 8 articles [sw06863]
  • library of exchange-correlation functionals for density-functional theory. The aim is to provide...
  • BerkeleyGW

  • Referenced in 7 articles [sw17734]
  • based on the many-body perturbation theory employing the ab initio GW and GW plus ... used in conjunction with many density-functional theory codes for ground-state properties, including PARATEC...
  • Psi4

  • Referenced in 7 articles [sw16552]
  • quantum chemistry, encompassing Hartree–Fock and density-functional theory to configuration interaction and coupled cluster...
  • transiesta

  • Referenced in 6 articles [sw33754]
  • method is based on the density-functional theory DFT as implemented in the well tested...
  • ELSI

  • Referenced in 3 articles [sw29868]
  • Kohn-Sham eigenvalue problem in density-functional theory. The ELSI infrastructure should also be useful...
  • turboTDDFT

  • Referenced in 2 articles [sw06833]
  • Lanczos approach to time-dependent density-functional perturbation theory. We introduce turboTDDFT, an implementation ... Lanczos approach to linearized time-dependent density-functional theory, designed to simulate the optical spectra...
  • TurboEELS

  • Referenced in 2 articles [sw19956]
  • Lanczos approach to time-dependent density-functional perturbation theory. We introduce turboEELS, an implementation ... Lanczos approach to linearized time-dependent density-functional theory, designed to simulate electron energy loss...
  • turboTDDFT 2.0

  • Referenced in 2 articles [sw18214]
  • algorithms within time-dependent density-functional perturbation theory. We present a new release ... turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant ... Lanczos approach to time-dependent density-functional perturbation theory, and a newly developed Davidson-like...
  • PWscf

  • Referenced in 1 article [sw28340]
  • calculations of electronic-structure properties within Density-Functional Theory (DFT), using a Plane-Wave...
  • matador

  • Referenced in 1 article [sw35726]
  • analysing, curating and performing high-throughput density-functional theory calculations. matador is an aggregator, manipulator...
  • GPAW

  • Referenced in 1 article [sw06805]
  • GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave...
  • TOMBO

  • Referenced in 1 article [sw16832]
  • valence electrons and nuclei, based on density-functional theory. It is based...
  • edgecount

  • Referenced in 1 article [sw10233]
  • Ultimately, the tool in combination with density-functional theory or tight-binding method can also...
  • MPInterfaces

  • Referenced in 1 article [sw27045]
  • depth computational analysis using density-functional theory or empirical energy models. The package leverages existing...