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

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...

Полное описание

Библиографические подробности
Главные авторы:	Habershon, S, Manolopoulos, D
Формат:	Journal article
Язык:	English
Опубликовано:	2009

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