• ABINIT

  • Referenced in 48 articles [sw06111]
  • allows one to find the total energy, charge density and electronic structure of systems made ... nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave...
  • fhi98PP

  • Referenced in 11 articles [sw17871]
  • norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude ... free atom. Various parameterizations of the local-density approximation and the generalized gradient approximation...
  • ONETEP

  • Referenced in 16 articles [sw03256]
  • Energy Package) is a linear-scaling code for quantum-mechanical calculations based on density-functional ... theory...
  • GAMESS

  • Referenced in 40 articles [sw03002]
  • Cluster approaches, as well as the Density Functional Theory approximation. Excited states can be computed ... reaction path following. Computation of the energy hessian permits prediction of vibrational frequencies, with...
  • PROFESS

  • Referenced in 6 articles [sw04202]
  • density functional theory calculations Orbital-free density functional theory (OFDFT) is a first principles quantum ... mechanics method to find the ground-state energy of a system by variationally minimizing with ... electron density. No orbitals are used in the evaluation of the kinetic energy (unlike Kohn ... perform (minimize with respect to electron density and/or ion positions and/or cell lattice vectors...
  • TurboEELS

  • Referenced in 2 articles [sw19956]
  • code for the simulation of the electron energy loss and inelastic X-ray scattering spectra ... Lanczos approach to time-dependent density-functional perturbation theory. We introduce turboEELS, an implementation ... linearized time-dependent density-functional theory, designed to simulate electron energy loss and inelastic...
  • MPInterfaces

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

  • Referenced in 3 articles [sw22318]
  • energy and forces of a water model using data obtained from density functional theory...
  • Libxc

  • Referenced in 10 articles [sw06863]
  • exchange-correlation functionals for density-functional theory. The aim is to provide a portable, well ... reliable set of exchange and correlation functionals that can be used by all the ETSF ... functionals: LDA, GGA, hybrids, mGGA (experimental) and LCA (not working). These functionals depend on local ... density -- and the gradient of the density and the kinetic energy density...
  • SPARC

  • Referenced in 6 articles [sw22290]
  • difference formulation and parallel implementation of Density Functional Theory (DFT) for isolated clusters. Specifically, utilizing ... representation that enables the efficient evaluation of energies and atomic forces to within the desired...
  • Cormorant

  • Referenced in 2 articles [sw42205]
  • systems with two goals: learning atomic potential energy surfaces for use in Molecular Dynamics simulations ... state properties of molecules calculated by Density Functional Theory. Some of the key features ... outperforms competing algorithms in learning molecular Potential Energy Surfaces from conformational geometries...
  • Wannier90

  • Referenced in 13 articles [sw01010]
  • functions (MLWF) from a set of Bloch energy bands that ... exploited to compute band-structure, density of states and Fermi surfaces at modest computational cost ... visualisation and other post-processing purposes. Wannier functions are already used in a wide variety ... calculation of dielectric properties via the modern theory of polarisation; and as an accurate...
  • DFT-FE

  • Referenced in 2 articles [sw33910]
  • electrons) using Kohn–Sham density functional theory (DFT). DFT-FE is based on a local ... variational formulation of the Kohn–Sham DFT energy functional that is discretized using a higher...
  • libvdwxc

  • Referenced in 1 article [sw26728]
  • library for evaluating energy and potential for exchange-correlation (XC) functionals from ... used with various of density functional theory (DFT) codes. This work was inspired by success ... functionals. At the moment, libvdwxc provides access to the DF1, DF2, and CX functionals ... properties of metals and semiconductors, and surface energies...
  • DMOL3

  • Referenced in 2 articles [sw06115]
  • unique, accurate, and reliable density functional theory (DFT) quantum mechanical code for research ... calculations on molecules and materials; Predict structures, energies, reactivity, and more; Accelerate your research...
  • DGDFT

  • Referenced in 7 articles [sw41922]
  • recently developed discontinuous Galerkin density functional theory (DGDFT) [J. Comput. Phys. 2012, 231, 2140] method ... DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self ... inversion (PEXSI) technique to compute electron density, energy and atomic forces, we can make...
  • FHI-gap

  • Referenced in 1 article [sw10804]
  • electrons, even for ground-state density-functional theory (DFT) calculations. The situation can become more ... used in the computation of the self-energy and the core–valence interaction is approximated...
  • PHON

  • Referenced in 2 articles [sw09008]
  • entropy, the specific heat and the internal energy of the harmonic crystal. The procedure ... these two materials are calculated using density functional theory. The small displacement method results...
  • ATLAS

  • Referenced in 1 article [sw18242]
  • free density functional theory. Orbital-free density functional theory (OF-DFT) is a promising method ... been aided by progress in constructing kinetic energy functionals and local pseudopotentials. However, the widespread...
  • PEXSI

  • Referenced in 1 article [sw34243]
  • theory. It efficiently evaluates certain selected elements of matrix functions, e.g., the Fermi-Dirac function ... Hamiltonian, which yields a density matrix. It can be used as an alternative ... diagonalization methods for obtaining the density, energy and forces in electronic structure calculations. The PEXSI...