Efficient stochastic thermostatting of p
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Ceriotti, Michele; Parrinello, Michele; Markland, Thomas E.; Manolopoulos, David
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Article
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2010
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American Institute of Physics
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English
β 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