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...
| Автори: | , |
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| Формат: | Journal article |
| Мова: | English |
| Опубліковано: |
2009
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