Anharmonic phonons with Gaussian processes

Autor:	Keeratikarn, Keerati, Frost, Jarvist Moore
Rok vydání:	2024
Předmět:	Condensed Matter - Materials Science
Druh dokumentu:	Working Paper
Popis:	We provide a method for calculating anharmonic lattice dynamics, by building a surrogate model based on Gaussian Processes (GPs). Due to the underlying Gaussian form of a GP, the model is infinitely differentiable. This allows us to train the model trained directly on forces (the derivative of PESs) reducing the evaluations required for a given accuracy. We can extend this differentiation to directly calculate second and third order force-constants using automatic differentiation (AD). For the five model materials we study, we find that the force-constants are in close agreement with a standard finite-displacement approach. Our method appears to be linear scaling in the number of atoms at predicting both second and third-order (anharmonic) force-constants. Comment: 12 pages, 5 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2405.05113 Zobrazit plný text záznamu View this record from Arxiv