Generalized Green's function molecular dynamics for canonical ensemble simulations

Autor(es)

Coluci, V. R. ; Dantas, S. O. ; Tewary, V. K.

• Tipo de documento: Artigo Científico
• Fonte: PHYSICAL REVIEW E; v. 97, n. 5, p. 11-pg., 2018-05-29.

Resumo

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)

• Processo FAPESP: 10/50646-6 - Aplicação de computação de alto desempenho em problemas interdisciplinares
• Beneficiário: Vitor Rafael Coluci
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 16/01736-9 - Modelagem computacional de mecanismos de ruptura do óxido de grafeno
• Beneficiário: Vitor Rafael Coluci
• Modalidade de apoio: Auxílio à Pesquisa - Regular