• Qbox

  • Referenced in 8 articles [sw18318]
  • Architecture of Qbox: A scalable first-principles molecular dynamics code. We describe the architecture ... Qbox, a parallel, scalable first-principles molecular dynamics (FPMD) code. Qbox is a C++/Message ... Qbox to a variety of first-principles simulations of solids, liquids, and nanostructures are briefly...
  • PyCDFT

  • Referenced in 1 article [sw33370]
  • calculations with a massively parallel first-principles molecular dynamics code, Qbox, and we benchmark...
  • SIESTA

  • Referenced in 22 articles [sw05949]
  • electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA ... treating large systems with some first-principles electronic-structure methods has opened up new opportunities...
  • phq

  • Referenced in 1 article [sw31964]
  • anharmonic free energy of solids from first-principles based on our phonon quasiparticle approach ... functions (VAF) of modes sampled by molecular dynamics (MD) trajectories. Using renormalized frequencies as input...
  • Matlab

  • Referenced in 12721 articles [sw00558]
  • MATLAB® is a high-level language and interactive...
  • GAMESS

  • Referenced in 38 articles [sw03002]
  • GAMESS is a program for ab initio molecular...
  • FFTW

  • Referenced in 505 articles [sw04126]
  • FFTW is a C subroutine library for computing...
  • PROFESS

  • Referenced in 6 articles [sw04202]
  • Introducing PROFESS 2.0: a parallelized, fully linear scaling...
  • LAMMPS

  • Referenced in 60 articles [sw05952]
  • LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is...
  • ABINIT

  • Referenced in 46 articles [sw06111]
  • ABINIT is a package whose main program allows...
  • NWChem

  • Referenced in 39 articles [sw06127]
  • NWChem computes the properties of molecular and periodic...
  • potfit

  • Referenced in 1 article [sw06332]
  • Potfit: effective potentials from ab initio data. We...
  • PHON

  • Referenced in 2 articles [sw09008]
  • PHON: A program to calculate phonons using the...
  • CASTEP

  • Referenced in 15 articles [sw18310]
  • First-principles simulation: ideas, illustrations and the CASTEP...
  • VASP

  • Referenced in 15 articles [sw19550]
  • The Vienna Ab initio Simulation Package (VASP) is...
  • GitHub

  • Referenced in 1991 articles [sw23170]
  • GitHub (originally known as Logical Awesome LLC)[3...
  • ReaxFF

  • Referenced in 19 articles [sw28391]
  • ReaxFF is a program for modeling chemical reactions...
  • PHONON

  • Referenced in 1 article [sw31965]
  • Phonon is a software (see list of Publications...