Quantum Self-Consistent Ab-Initio Lattice Dynamics
Materials Science
2021-03-16 v2 Computational Physics
Quantum Physics
Abstract
The Quantum Self-Consistent Ab-Initio Lattice Dynamics package (QSCAILD) is a python library that computes temperature-dependent effective 2nd and 3rd order interatomic force constants in crystals, including anharmonic effects. QSCAILD's approach is based on the quantum statistics of a harmonic model. The program requires the forces acting on displaced atoms of a solid as an input, which can be obtained from an external code based on density functional theory, or any other calculator. This article describes QSCAILD's implementation, clarifies its connections to other methods, and illustrates its use in the case of the SrTiO3 cubic perovskite structure.
Keywords
Cite
@article{arxiv.2006.12867,
title = {Quantum Self-Consistent Ab-Initio Lattice Dynamics},
author = {Ambroise van Roekeghem and Jesús Carrete and Natalio Mingo},
journal= {arXiv preprint arXiv:2006.12867},
year = {2021}
}
Comments
Code available at https://github.com/vanroeke/qscaild