• ATLAS

  • Referenced in 1 article [sw18242]
  • ATLAS: a real-space finite-difference implementation of orbital-free density functional theory. Orbital-free ... functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation ... Here we develop a real-space finite-difference (FD) method for the numerical solution ... approach engages both the real-space finite-difference method and a direct energy-minimization scheme...
  • GPAW

  • Referenced in 1 article [sw06805]
  • environment (ASE). It uses real-space uniform grids and multigrid methods or atom-centered basis...
  • MIKA

  • Referenced in 6 articles [sw08891]
  • general real-space multigrid-based program package MIKA (Multigrid Instead of the K-spAce ... described. The most important part of the method is the multigrid solver for the Schrödinger...
  • ShengBTE

  • Referenced in 3 articles [sw17641]
  • process-specific broadening parameter, which renders the method fully parameter free. The code is free ... initio calculations, using a real-space finite-difference approach, is also publicly available for download...
  • ATLAS

  • Referenced in 199 articles [sw00056]
  • This paper describes the Automatically Tuned Linear Algebra...
  • LAPACK

  • Referenced in 1713 articles [sw00503]
  • LAPACK is written in Fortran 90 and provides...
  • Matlab

  • Referenced in 13702 articles [sw00558]
  • MATLAB® is a high-level language and interactive...
  • BLAS

  • Referenced in 501 articles [sw03216]
  • Low-level utilities common to many mathematical software...
  • eigs

  • Referenced in 325 articles [sw03702]
  • eigs: Largest eigenvalues and eigenvectors of matrix The...
  • PETSc

  • Referenced in 1594 articles [sw04012]
  • The Portable, Extensible Toolkit for Scientific Computation (PETSc...
  • CUBIT

  • Referenced in 80 articles [sw04109]
  • The CUBIT Geometry and Mesh Generation Toolkit: For...
  • ARPACK

  • Referenced in 848 articles [sw04218]
  • ARPACK is a collection of Fortran77 subroutines designed...
  • ABINIT

  • Referenced in 53 articles [sw06111]
  • ABINIT is a package whose main program allows...
  • GAUSSIAN

  • Referenced in 202 articles [sw06118]
  • Gaussian is an electronic structure program, used by...
  • NWChem

  • Referenced in 44 articles [sw06127]
  • NWChem computes the properties of molecular and periodic...
  • MPI

  • Referenced in 522 articles [sw06496]
  • Automatic differentiation through the use of hyper-dual...
  • KSSOLV

  • Referenced in 35 articles [sw06806]
  • We describe the design and implementation of KSSOLV...
  • Libxc

  • Referenced in 13 articles [sw06863]
  • Libxc is a library of exchange-correlation functionals...
  • MKL

  • Referenced in 148 articles [sw06975]
  • Intel® Math Kernel Library (Intel® MKL) 11.0 includes...