• PyCDFT

  • Referenced in 1 article [sw33370]
  • diabatic states using constrained density functional theory (CDFT). PyCDFT provides an object-oriented, customizable implementation ... CDFT, and allows for both single-point self-consistent-field calculations and geometry optimizations. PyCDFT ... density functional theory (DFT) codes to perform CDFT calculations where constraint potentials are added ... robust and flexible package for performing CDFT calculations. The program is available at https://github.com...
  • CDFT

  • Referenced in 1 article [sw07767]
  • CDFT complex discrete Fourier tranform (Matlab package...
  • NWChem

  • Referenced in 38 articles [sw06127]
  • NWChem computes the properties of molecular and periodic...
  • SciPy

  • Referenced in 524 articles [sw06293]
  • SciPy (pronounced ”Sigh Pie”) is open-source software...
  • Python

  • Referenced in 1486 articles [sw14460]
  • Python is a widely used high-level, general...
  • CP2K

  • Referenced in 8 articles [sw15391]
  • CP2K is a quantum chemistry and solid state...
  • pyFFTW

  • Referenced in 6 articles [sw15538]
  • pyFFTW: a pythonic wrapper around FFTW. pyFFTW is...
  • Qbox

  • Referenced in 8 articles [sw18318]
  • Architecture of Qbox: A scalable first-principles molecular...
  • PySCF

  • Referenced in 7 articles [sw18750]
  • The Python-based Simulations of Chemistry Framework (PySCF...
  • pymatgen

  • Referenced in 11 articles [sw21647]
  • Python Materials Genomics (pymatgen): A robust, open-source...
  • ASE

  • Referenced in 9 articles [sw30602]
  • The atomic simulation environment - a Python library for...
  • Atomate

  • Referenced in 2 articles [sw32763]
  • Atomate: A high-level interface to generate, execute...