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  Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation

Rossi, M., Kapil, V., & Ceriotti, M. (2018). Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation. The Journal of Chemical Physics, 148(10): 102301. doi:10.1063/1.4990536.

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 Urheber:
Rossi, Mariana1, 2, Autor           
Kapil, Venkat2, Autor
Ceriotti, Michele2, Autor
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
2Laboratory of Computational Science and Modelling, Institute of Materials, Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland, ou_persistent22              

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 Zusammenfassung: Generalized Langevin Equation (GLE) thermostats have been used very effectively as a tool to manipulate and optimize the sampling of thermodynamic ensembles and the associated static properties. Here we show that a similar, exquisite level of control can be achieved for the dynamical properties computed from thermostatted trajectories. We develop quantitative measures of the disturbance induced by the GLE to the Hamiltonian dynamics of a harmonic oscillator, and show that these analytical results accurately predict the behavior of strongly anharmonic systems. We also show that it is possible to correct, to a significant extent, the effects of the GLE term onto the corresponding microcanonical dynamics, which puts on more solid grounds the use of non-equilibrium Langevin dynamics to approximate quantum nuclear effects and could help improve the prediction of dynamical quantities from techniques that use a Langevin term to stabilize dynamics. Finally we address the use of thermostats in the context of approximate path-integral-based models of quantum nuclear dynamics. We demonstrate that a custom-tailored GLE can alleviate some of the artifacts associated with these techniques, improving the quality of results for the modeling of vibrational dynamics of molecules, liquids, and solids.

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Sprache(n): eng - English
 Datum: 2017-04-172017-06-082017-07-282018-03-14
 Publikationsstatus: Erschienen
 Seiten: 13
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1063/1.4990536
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Titel: The Journal of Chemical Physics
  Andere : J. Chem. Phys.
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Woodbury, N.Y. : American Institute of Physics
Seiten: 13 Band / Heft: 148 (10) Artikelnummer: 102301 Start- / Endseite: - Identifikator: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226