Quantum effects on elastic constants of diamond by path-integral Monte Carlo simulations
Sign Up to like & getrecommendations! Published in 2020 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2019.109387
Abstract: Abstract Using the path-integral Monte Carlo method, we investigate the quantum effects on the elastic constants C 11 , C 12 , and C 44 of the diamond crystal in a wide temperature range at… read more here.
Keywords: elastic constants; integral monte; monte carlo; effects elastic ... See more keywords
Thermodynamic properties of solid molecular hydrogen by path integral Monte Carlo simulations
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.11.043
Abstract: Abstract The solid molecular hydrogen under hydrostatic pressure varying from 0 up to 2.2 GPa at low temperatures is studied by path-integral Monte Carlo simulations in the isothermal-isobaric ensemble. The quantum contribution to the vibrational energy… read more here.
Keywords: molecular hydrogen; integral monte; monte carlo; carlo simulations ... See more keywords
Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense MgSiO3
Sign Up to like & getrecommendations! Published in 2020 at "Physical Review B"
DOI: 10.1103/physrevb.101.024107
Abstract: In order to provide a comprehensive theoretical description of ${\mathrm{MgSiO}}_{3}$ at extreme conditions, we combine results from path integral Monte Carlo and density functional molecular dynamics simulations and generate a consistent equation of state for… read more here.
Keywords: monte carlo; path integral; density functional; density ... See more keywords
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
No sign problem in one-dimensional path integral Monte Carlo simulation of fermions: A topological proof.
Sign Up to like & getrecommendations! Published in 2023 at "Physical review. E"
DOI: 10.1103/physreve.107.035305
Abstract: This paper shows that, in one dimension, due to its topology, a closed-loop product of short-time propagators is always positive, despite the fact that each antisymmetric free fermion propagator can be of either sign. read more here.
Keywords: problem one; sign problem; path integral; dimensional path ... See more keywords