Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water.
The ring polymer molecular dynamics (RPMD) and partially adiabatic centroid molecular dynamics (PA-CMD) methods are compared and contrasted in an application to the infrared absorption spectrum of a recently parametrized flexible, polarizable, Thole-type potential energy model for liquid water. Both...
| Huvudupphovsmän: | , , |
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| Materialtyp: | Journal article |
| Språk: | English |
| Publicerad: |
2008
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