Argyrodite configuration determination for DFT and AIMD calculations using an integrated optimization strategy.

ABSTRACT: When constructing a partially occupied model structure for use in density functional theory (DFT) and ab initio molecular dynamics (AIMD) calculations, the selection of appropriate configurations has been a vexing issue. Random sampling and the ensuing low-Coulomb-energy entry selection have been routine. Here, we report a more efficient way of selecting low-Coulomb-energy configurations for a representative solid electrolyte, Li₆PS₅Cl. Metaheuristics (genetic algorithm, particle swarm optimization, cuckoo search, and harmony search), Bayesian optimization, and modified deep Q-learning are utilized to search the large configurational space. Ten configuration candidates that exhibit relatively low Coulomb energy values and thereby lead to more convincing DFT and

SUBMITTER: Lee BD 

PROVIDER: S-EPMC9620773 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature