d3q online with Winfy

We have hosted the application d3q in order to run this application in our online workstations with Wine or directly.


Quick description about d3q:

version 1.1.5 of this code is downloaded automatically by QE 6.4 and 6.4.1, you may also download more recent snapshot, with QE included, from this page: https: //drive.google.com/drive/folders/1Yr8MaWTznXatnySgg3-yYgOlsJ_w7XDV or if google is blocked in your country, from here: https: //mega.nz/#F!cihGgKYY!HouKijnK55zxLVpEr4W9vQ



Lorenzo Paulatto, Francesco Mauri, and Michele Lazzeri. Phys. Rev. B 87, 214303 – Published 7 June 2013

Giorgia Fugallo, Michele Lazzeri, Lorenzo Paulatto, and Francesco Mauri. Phys. Rev. B 88, 045430 – Published 17 July 2013

Lorenzo Paulatto, Ion Errea, Matteo Calandra, and Francesco Mauri. Phys. Rev. B 91, 054304 – Published 19 February 2015

Fugallo et.al. Nano Lett., 2014, 14 (11), pp 6109–6114

Check the full list of publications in the wiki

Features:
  • derivative of total energy from three phonons from density functional perurbation theory
  • three-body force constants
  • phonon-phonon interaction from anharmonicity, isotopes and boundary scattering
  • phonon linewidth/lifetime and 3rd order lineshift
  • phonon spectral function
  • thermal conductivity in the single-mode approximation
  • thermal conductivity from iterative diagonalization of the linearized Boltzmann equation
  • final state decomposition of phonon decay
  • quasi harmonic approximation (since 1.1.5)


.

©2024. Winfy. All Rights Reserved.

By OD Group OU – Registry code: 1609791 -VAT number: EE102345621.