Ab initio path integral Monte Carlo simulations of hydrogen snapshots at warm dense matter conditions.
Sign Up to like & getrecommendations! Published in 2022 at "Physical review. E"
DOI: 10.1103/physreve.107.015206
Abstract: We combine ab initio path integral Monte Carlo (PIMC) simulations with fixed ion configurations from density functional theory molecular dynamics (DFT-MD) simulations to solve the electronic problem for hydrogen under warm dense matter conditions [Böhme… read more here.
Keywords: monte carlo; warm dense; dense; initio path ... See more keywords
Two distinct non-Arrhenius behaviors of hydrogen diffusivities in fcc aluminum, silver, and copper determined by ab initio path integral simulations
Sign Up to like & getrecommendations! Published in 2021 at "Physical Review Materials"
DOI: 10.1103/physrevmaterials.5.065406
Abstract: Nuclear quantum effects (NQEs) are highly important for understanding a host of kinetic processes that occur with the participation of H (e.g., H adsorption, diffusion, permeation, and trapping in materials). In this paper, ab initio… read more here.
Keywords: non arrhenius; fcc metals; initio path; path integral ... See more keywords