Path Integral Molecular Dynamics of Liquid Water in a Mean-Field Particle Reservoir.
Sign Up to like & getrecommendations! Published in 2022 at "ChemistryOpen"
DOI: 10.1002/open.202100286
Abstract: We present a simulation scheme for path integral simulation of molecular liquids where a small open region is embedded in a large reservoir of non interacting point-particles. The scheme is based on the latest development… read more here.
Keywords: liquid water; integral molecular; path; path integral ... See more keywords
Path integral molecular dynamics at zero thermal temperature
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.02.038
Abstract: Abstract Path integral molecular dynamics (PIMD) simulations at the zero thermal temperature still remain inconceivable. Herein, the quantum-mechanical partition function is revised in conjunction with the time-independent Schrodinger equation. The imaginary temperature for the quantum–mechanical… read more here.
Keywords: zero thermal; temperature; thermal temperature; molecular dynamics ... See more keywords