• GAUSSIAN

  • Referenced in 190 articles [sw06118]
  • Gaussian is an electronic structure program, used by chemists, chemical engineers, biochemists, physicists and others...
  • Quantum Espresso

  • Referenced in 47 articles [sw06129]
  • integrated suite of computer codes for electronic-structure 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 newly-restructured electronic-structure codes that have been developed and tested ... original authors of novel electronic-structure algorithms and applied in the last twenty years...
  • Anderson

  • Referenced in 80 articles [sw15192]
  • considerable success and wide usage in electronic structure computations, where it is known as Anderson...
  • U-Net

  • Referenced in 85 articles [sw33176]
  • ISBI challenge for segmentation of neuronal structures in electron microscopic stacks. Using the same network...
  • ABINIT

  • Referenced in 47 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 all-electron 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 22 articles [sw05949]
  • computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations ... approaches, such as plane-wave and all-electron methods.The possibility of treating ... large systems with some first-principles electronic-structure methods has opened up new opportunities...
  • SelInv

  • Referenced in 27 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 22 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 multiconfiguration-reference...
  • 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 quantum-mechanical calculations of the electronic structure of matter, within density-functional theory. PARSEC...
  • DIMACS

  • Referenced in 551 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 15 articles [sw19550]
  • atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first ... VASP, central quantities, like the one-electron orbitals, the electronic charge density, and the local...
  • 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...
  • ASE

  • Referenced in 14 articles [sw30602]
  • performed through interfaces to many external electronic structure codes or force fields using a uniform...
  • Wannier90

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

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

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