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Comparing the Efficiencies of Stochastic Isothermal Molecular Dynamics Methods

โœ Scribed by Ben Leimkuhler; Emad Noorizadeh; Oliver Penrose

Book ID
106431943
Publisher
Springer
Year
2011
Tongue
English
Weight
887 KB
Volume
143
Category
Article
ISSN
0022-4715

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Efficient stochastic thermostatting of p
Efficient stochastic thermostatting of path integral molecular dynamics
โœ Ceriotti, Michele; Parrinello, Michele; Markland, Thomas E.; Manolopoulos, David ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› American Institute of Physics ๐ŸŒ English โš– 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