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.

arXiv commentCode available at https://github.com/vanroeke/qscaild

References in corpus (13)

• Lattice dynamics of anharmonic solids from first principles
• Self-consistent phonon calculations of lattice dynamical properties in cubic SrTiO${}_3$ with first-principles anharmonic force constants
• The hiphive package for the extraction of high-order force constants by machine learning
• Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: application to platinum and palladium hydrides
• Entropy driven stabilization of energetically unstable crystal structures explained from first principles theory
• Lattice anharmonicity and thermal conductivity from compressive sensing of first-principles calculations
• almaBTE: a solver of the space-time dependent Boltzmann transport equation for phonons in structured materials
• First-Principles Theory of Anharmonicity and the Inverse Isotope Effect in Superconducting Palladium-Hydride Compounds
• DynaPhoPy: A code for extracting phonon quasiparticles from molecular dynamics simulations
• Second order structural phase transitions, free energy curvature, and temperature-dependent anharmonic phonons in the self-consistent harmonic approximation: theory and stochastic implementation
• Intrinsic localized mode and low thermal conductivity of PbSe
• Pressure and stress tensor of complex anharmonic crystals within the stochastic self-consistent harmonic approximation
• Anomalous thermal conductivity and suppression of negative thermal expansion in ScF3

Cited by in corpus (11)

• The Stochastic Self-Consistent Harmonic Approximation: Calculating Vibrational Properties of Materials with Full Quantum and Anharmonic Effects
• Anharmonic lattice dynamics via the special displacement method
• Ab initio structural optimization at finite temperatures based on anharmonic phonon theory: Application to the structural phase transitions of BaTiO${}_3$
• Mesoscopic tunneling in strontium titanate
• Cavity engineering of solid-state materials without external driving
• Mode-coupling theory of lattice dynamics for classical and quantum crystals
• Ab initio Canonical Sampling based on Variational Inference
• LO-mode phonon of KCl and NaCl at 300 K by inelastic X ray scattering measurements and first principles calculations
• Anharmonic phonon behavior via irreducible derivatives: self-consistent perturbation theory and molecular dynamics
• A neural-network-backed effective harmonic potential study of the ambient pressure phases of hafnia
• Reciprocal space temperature-dependent phonons method from ab-initio dynamics