Quantum Self-Consistent Ab-Initio Lattice Dynamics
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.
CPC Library link to program files:https://doi.org/10.17632/y4c922fwtf.1 Licensing provisions: GNU General Public License version 3.0 Programming language: Python External routines/libraries: MPI, NumPy, SciPy, spglib, phonopy, sklearn Nature of problem: Calculation of effective interatomic force constants at finite temperature Solution method: Regression analysis of forces from density functional theory coupled with a harmonic model of the quantum canonical ensemble, performed in an iterative way to achieve self-consistency of the phonon spectrum- Publication:
-
Computer Physics Communications
- Pub Date:
- June 2021
- DOI:
- 10.1016/j.cpc.2021.107945
- arXiv:
- arXiv:2006.12867
- Bibcode:
- 2021CoPhC.26307945V
- Keywords:
-
- Lattice dynamics;
- Condensed Matter - Materials Science;
- Physics - Computational Physics;
- Quantum Physics
- E-Print:
- Code available at https://github.com/vanroeke/qscaild