Zero point energy leakage in condensed phase dynamics: an assessment of quantum simulation methods for liquid water.

The approximate quantum mechanical ring polymer molecular dynamics (RPMD) and linearized semiclassical initial value representation (LSC-IVR) methods are compared and contrasted in a study of the dynamics of the flexible q-TIP4P/F water model at room temperature. For this water model, a RPMD simulat...

詳細記述

書誌詳細
主要な著者: Habershon, S, Manolopoulos, D
フォーマット: Journal article
言語:English
出版事項: 2009