• PyCDFT

  • Referenced in 1 article [sw33370]
  • PyCDFT: A Python package for constrained density functional theory. We present PyCDFT, a Python package ... compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides an object-oriented, customizable...
  • Tonto

  • Referenced in 1 article [sw39216]
  • wavefunctions” by constraining a single determinant Hartree-Fock (HF) or density functional theory (DFT) wavefunctions...
  • ANSYS

  • Referenced in 685 articles [sw00044]
  • ANSYS offers a comprehensive software suite that spans...
  • ATLAS

  • Referenced in 198 articles [sw00056]
  • This paper describes the Automatically Tuned Linear Algebra...
  • BARON

  • Referenced in 339 articles [sw00066]
  • BARON is a computational system for solving nonconvex...
  • CGAL

  • Referenced in 381 articles [sw00118]
  • The goal of the CGAL Open Source Project...
  • CSDP

  • Referenced in 202 articles [sw00169]
  • CSDP, A C Library for Semidefinite Programming. This...
  • DEA

  • Referenced in 245 articles [sw00194]
  • Data Envelopment Analysis (DEA) is becoming an increasingly...
  • GAUSS

  • Referenced in 119 articles [sw00322]
  • The GAUSS Mathematical and Statistical System is a...
  • Gmsh

  • Referenced in 690 articles [sw00366]
  • Gmsh is a 3D finite element grid generator...
  • hypre

  • Referenced in 300 articles [sw00426]
  • hypre is a software library for the solution...
  • LAPACK

  • Referenced in 1677 articles [sw00503]
  • LAPACK is written in Fortran 90 and provides...
  • LSQR

  • Referenced in 385 articles [sw00530]
  • Algorithm 583: LSQR: Sparse Linear Equations and Least...
  • Maple

  • Referenced in 5296 articles [sw00545]
  • The result of over 30 years of cutting...
  • Mathematica

  • Referenced in 6235 articles [sw00554]
  • Almost any workflow involves computing results, and that...
  • Matlab

  • Referenced in 13100 articles [sw00558]
  • MATLAB® is a high-level language and interactive...
  • Octave

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

  • Referenced in 104 articles [sw00677]
  • PARAMESH: A parallel adaptive mesh refinement community toolkit...
  • PARDISO

  • Referenced in 283 articles [sw00679]
  • The package PARDISO is a thread-safe, high...