• almaBTE

  • Referenced in 3 articles [sw20281]
  • space-time dependent Boltzmann transport equation for phonons in structured materials. almaBTE is a software ... time-dependent Boltzmann transport equation for phonons, using only ab-initio calculated quantities as inputs ... program can predictively tackle phonon transport in bulk crystals and alloys, thin films, superlattices...
  • PHON

  • Referenced in 2 articles [sw09008]
  • PHON: A program to calculate phonons using the small displacement method. The program phon calculates ... force constant matrices and phonon frequencies in crystals. From the frequencies it also calculates various ... examples: metallic Al and insulating MgO. The phonons of these two materials are calculated using ... case of Al the method provides accurate phonon frequencies everywhere in the Brillouin Zone...
  • PhonTS

  • Referenced in 2 articles [sw20304]
  • Phonon Transport Simulator (PhonTS). PhonTS is a lattice dynamics code that calculates thermal conductivity ... Boltzmann Transport Equation (BTE) for phonons. PhonTS has built in classical potentials (Buckingham, Morse, Lennard...
  • PHONON

  • Referenced in 1 article [sw31965]
  • Phonon is a software (see list of Publications) for calculating phonon dispersion curves, and phonon ... supercell and calculate the Hellmann-Feynman forces. Phonon builds a crystal structure, using ... dynamical matrix, diagonalizes it, and calculates the phonon dispersion relations, and their intensities. Phonon finds ... irreducible representations (Gamma point) of phonon modes, and calculates the total and partial phonon density...
  • ShengBTE

  • Referenced in 3 articles [sw17641]
  • solver of the Boltzmann transport equation for phonons. ShengBTE is a software package for computing...
  • phq

  • Referenced in 1 article [sw31964]
  • Fortran code to compute phonon quasiparticle properties and dispersions. We here introduce a Fortran code ... solids from first-principles based on our phonon quasiparticle approach. In this code, phonon quasiparticle ... properties, i.e., renormalized phonon frequencies and lifetimes, are extracted from mode-projected velocity auto-correlation ... harmonic force constant matrix to calculate anharmonic phonon dispersions over the whole Brillouin zone...
  • phono3py

  • Referenced in 1 article [sw27881]
  • phono3py: A simulation package of phonon-phonon interaction related properties. This software calculates phonon-phonon ... conductivity (RTA and direct solution of LBTE); Phonon lifetime/linewidth; Imaginary part of self energy; Joint...
  • AAPL

  • Referenced in 1 article [sw27882]
  • conductivity of solids: AFLOW-AAPL Automatic Anharmonic Phonon Library. One of the most accurate approaches ... properties. Here, the Automatic Anharmonic Phonon Library (AAPL) is presented. It efficiently computes interatomic force...
  • EPW

  • Referenced in 1 article [sw06043]
  • wannier90 package in order to generate electron-phonon matrix elements on arbitrarily dense Brillouin zone...
  • p4vasp

  • Referenced in 1 article [sw35730]
  • energy and selected forces along relaxation path. Phonon properties - dispersion, velocity autocorrelation. Interactive plots...
  • Phonopy

  • Referenced in 1 article [sw35805]
  • Phonopy is an open source package for phonon calculations at harmonic and quasi-harmonic levels...
  • YPHON

  • Referenced in 0 articles [sw19279]
  • YPHON: a package for calculating phonons of polar materials. In our recent works, we have ... method for the first-principle calculation of phonon properties. It makes full ... reciprocal space, making the accurate phonon calculation possible with the direct method for polar materials ... package include the calculations of: (1) the phonon dispersions; (2) the phonon density of states...
  • PHASEGO

  • Referenced in 0 articles [sw19023]
  • extracts the Helmholtz free energy from the phonon density of states obtained by the first...
  • Gmsh

  • Referenced in 576 articles [sw00366]
  • Gmsh is a 3D finite element grid generator...
  • Mathematica

  • Referenced in 5883 articles [sw00554]
  • Almost any workflow involves computing results, and that...
  • Matlab

  • Referenced in 12074 articles [sw00558]
  • MATLAB® is a high-level language and interactive...
  • REDUCE

  • Referenced in 739 articles [sw00789]
  • REDUCE is an interactive system for general algebraic...
  • SLEPc

  • Referenced in 157 articles [sw00875]
  • SLEPc the Scalable Library for Eigenvalue Problem Computations...
  • SPRNG

  • Referenced in 42 articles [sw00905]
  • Algorithm 806: SPRNG: A Scalable Library for Pseudorandom...
  • Wannier90

  • Referenced in 12 articles [sw01010]
  • wannier90: A Tool for Obtaining Maximally-Localised Wannier...