• PyCDFT

  • Referenced in 1 article [sw33370]
  • Python package to compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides ... potentials are added to the Kohn-Sham Hamiltonian. Here we demonstrate the use of PyCDFT ... with a massively parallel first-principles molecular dynamics code, Qbox, and we benchmark its accuracy...
  • ADOL-C

  • Referenced in 249 articles [sw00019]
  • ADOL-C: Automatic Differentiation of C/C++. We present...
  • C-XSC

  • Referenced in 110 articles [sw00181]
  • C-XSC. A programming environment for verified scientific...
  • GELDA

  • Referenced in 33 articles [sw00331]
  • GELDA is a Fortran77 sofware package for the...
  • GGobi

  • Referenced in 49 articles [sw00345]
  • GGobi is an open source visualization program for...
  • Ginv

  • Referenced in 8 articles [sw00350]
  • Specialized computer algebra system GINV. The computer algebra...
  • LAPACK

  • Referenced in 1702 articles [sw00503]
  • LAPACK is written in Fortran 90 and provides...
  • LEDA

  • Referenced in 263 articles [sw00509]
  • In the core computer science areas -- data structures...
  • Maple

  • Referenced in 5375 articles [sw00545]
  • The result of over 30 years of cutting...
  • Mathematica

  • Referenced in 6360 articles [sw00554]
  • Almost any workflow involves computing results, and that...
  • Matlab

  • Referenced in 13559 articles [sw00558]
  • MATLAB® is a high-level language and interactive...
  • Octave

  • Referenced in 304 articles [sw00646]
  • GNU Octave is a high-level language, primarily...
  • polymake

  • Referenced in 326 articles [sw00724]
  • polymake is open source software for research in...
  • PROFIL/BIAS

  • Referenced in 134 articles [sw00733]
  • PROFIL (Programmer’s Runtime Optimized Fast Interval Library...
  • QMRPACK

  • Referenced in 78 articles [sw00754]
  • QMRPACK: A package of QMR algorithms. The quasi...
  • R

  • Referenced in 10082 articles [sw00771]
  • R is a language and environment for statistical...
  • REDUCE

  • Referenced in 746 articles [sw00789]
  • REDUCE is an interactive system for general algebraic...
  • SageMath

  • Referenced in 2021 articles [sw00825]
  • Sage (SageMath) is free, open-source math software...
  • ScaLAPACK

  • Referenced in 418 articles [sw00830]
  • ScaLAPACK is an acronym for scalable linear algebra...