2020/06/30 by Ambroise van Roekeghem, Jesús Carrete, Natalio Mingo · 40 citations
Materials Science · Physics and Astronomy · #Ab initio #Advanced Condensed Matter Physics #Anharmonicity #Calculator #Computer science #Electronic and Structural Properties of Oxides #Ferroelectric and Piezoelectric Materials #Interatomic potential #Lattice (music) #Molecular dynamics #Physics #Python (programming language) #Quantum #Quantum mechanics #Statistical physics #cond-mat.mtrl-sci #physics.comp-ph #quant-ph
paper · pdf · doi:10.1016/j.cpc.2021.107945
published in Computer Physics Communications 263, 107945 (Elsevier BV) · Code available at https://github.com/vanroeke/qscaild
openalex publication_date 2021/03/01 · arxiv created 2021/03/05 · arxiv updated 2021/03/16 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.