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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Generalized Green's function molecular dynamics for canonical ensemble simulations

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Coluci, V. R. [1] ; Dantas, S. O. [2] ; Tewary, V. K. [3]
Total Authors: 3
[1] Univ Estadual Campinas, Sch Technol, UNICAMP, BR-13484332 Limeira, SP - Brazil
[2] Univ Fed Juiz de Fora, ICE, Dept Fis, BR-36036330 Juiz De Fora, MG - Brazil
[3] NIST, Appl Chem & Mat Div, Boulder, CO 80305 - USA
Total Affiliations: 3
Document type: Journal article
Source: Physical Review E; v. 97, n. 5 MAY 29 2018.
Web of Science Citations: 0

The need of small integration time steps (similar to 1 fs) in conventional molecular dynamics simulations is an important issue that inhibits the study of physical, chemical, and biological systems in real timescales. Additionally, to simulate those systems in contact with a thermal bath, thermostating techniques are usually applied. In this work, we generalize the Green's function molecular dynamics technique to allow simulations within the canonical ensemble. By applying this technique to one-dimensional systems, we were able to correctly describe important thermodynamic properties such as the temperature fluctuations, the temperature distribution, and the velocity autocorrelation function. We show that the proposed technique also allows the use of time steps one order of magnitude larger than those typically used in conventional molecular dynamics simulations. We expect that this technique can be used in long-timescale molecular dynamics simulations. (AU)

FAPESP's process: 10/50646-6 - High performance computing applied in interdisciplinary problems
Grantee:Vitor Rafael Coluci
Support Opportunities: Regular Research Grants
FAPESP's process: 16/01736-9 - Computational modeling of rupture mechanisms of graphene oxide
Grantee:Vitor Rafael Coluci
Support Opportunities: Regular Research Grants