Quantum Self-Consistent Ab-Initio Lattice Dynamics

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 based on the quantum statistics of harmonic model. program requires forces acting displaced atoms solid as an input, which can be obtained from external code density functional theory, or any other calculator. This article describes implementation, clarifies its connections to methods, illustrates use case SrTiO3 cubic perovskite structure.