• Quantum Espresso

  • Referenced in 38 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 ... researchers active in the field of electronic-structure calculations are encouraged to participate...
  • WIEN2k

  • Referenced in 40 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 30 articles [sw06806]
  • These types of problems arise in electronic structure calculations, which are nowadays essential for studying...
  • SelInv

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

  • Referenced in 21 articles [sw05949]
  • computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations ... wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other ... electron methods.The possibility of treating large systems with some first-principles electronic-structure methods...
  • MOLPRO

  • Referenced in 18 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...
  • VASP

  • Referenced in 11 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...
  • WIEN97

  • Referenced in 10 articles [sw14850]
  • program package allows you to perform electronic structure calculations of solids using the full-potential ... most accurate schemes for band structure calculations. It is based on density functional theory ... gradient approximation (GGA). It is an all-electron scheme including relativistic effects...
  • fhi98PP

  • Referenced in 10 articles [sw17871]
  • initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory...
  • PARSEC

  • Referenced in 18 articles [sw22333]
  • initio quantum-mechanical calculations of the electronic structure of matter, within density-functional theory. PARSEC ... finite-difference approach is used for the calculation of spatial derivatives. Owing to the sparsity...
  • MIKA

  • Referenced in 5 articles [sw08891]
  • MIKA: Multigrid-based program package for electronic structure calculations. A general real-space multigrid-based ... state-of-the-art 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...
  • Qbox

  • Referenced in 8 articles [sw18318]
  • plane-wave, pseudopotential method for electronic structure calculations. It is built upon well-optimized parallel...
  • BigDFT

  • Referenced in 5 articles [sw10171]
  • Daubechies wavelets for high performance electronic structure calculations: the BigDFT project. In this contribution ... performances and an excellent efficiency for parallel calculations. BigDFT code operation are also well-suited ... interest not only for expert in electronic structure calculations, but may also provide feedback...
  • TURBOMOLE

  • Referenced in 7 articles [sw06652]
  • TURBOMOLE - Program Package for ab initio Electronic Structure Calculations. TURBOMOLE is a quantum chemical program...
  • CRYSCOR

  • Referenced in 5 articles [sw20310]
  • systems. CRYSCOR is a program performing electronic structure calculations for 1D-, 2D- and 3D-periodic ... techniques, e.g. in the MOLPRO package. Two-Electron integrals are efficiently calculated using the density...
  • CheFSI

  • Referenced in 11 articles [sw22461]
  • density functional theory} (DFT) calculations for the electronic structure problem require a solution ... usually the most expensive part in DFT calculations. Sparse iterative diagonalization methods that compute explicit...
  • QMCPACK

  • Referenced in 5 articles [sw12953]
  • simulation code. Its main applications are electronic structure calculations of molecular, quasi-2D and solid...
  • AtomPAW

  • Referenced in 3 articles [sw26736]
  • projector augmented wave (PAW) code for electronic structure calculations. I: Atompaw for generating atom-centered ... functions which are needed for performing electronic structure calculations based on the Projector Augmented Wave ... user inputs the atomic number, the electronic configuration, a choice of basis functions...
  • Pwpaw

  • Referenced in 2 articles [sw26737]
  • projector augmented wave (PAW) code for electronic structure calculations. II: Pwpaw for periodic solids ... method developed by Bl”ochl for electronic structure calculations within the framework of density functional ... addition to the self-consistent calculation of the electronic structure of a periodic solid...
  • GPAW

  • Referenced in 2 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...