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Efficient stochastic thermostatting of path integral molecular dynamics

✍ Scribed by Ceriotti, Michele; Parrinello, Michele; Markland, Thomas E.; Manolopoulos, David E.


Book ID
125496228
Publisher
American Institute of Physics
Year
2010
Tongue
English
Weight
495 KB
Volume
133
Category
Article
ISSN
0021-9606

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Efficient stochastic thermostatting of p
✍ Ceriotti, Michele; Parrinello, Michele; Markland, Thomas E.; Manolopoulos, David πŸ“‚ Article πŸ“… 2010 πŸ› American Institute of Physics 🌐 English βš– 495 KB

The path integral molecular dynamics (PIMD) method provides a convenient way to compute the quantum mechanical structural and thermodynamic properties of condensed phase systems at the expense of introducing an additional set of high frequency normal modes on top of the physical vibrations of the sy