Stochastic sampling of the isothermal-isobaric ensemble: Phase diagram of crystalline solids from molecular dynamics simulation-Reference-Cited by-同舟云学术

Stochastic sampling of the isothermal-isobaric ensemble: Phase diagram of crystalline solids from molecular dynamics simulation

Published:2018-08-14 Issue:6 Volume:149 Page:064114
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Cajahuaringa Samuel¹,Antonelli Alex²^ORCID

Affiliation:

1. Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, UNICAMP, 13083-859 Campinas, São Paulo, Brazil

2. Instituto de Física Gleb Wataghin and Centre for Computational Engineering and Sciences, Universidade Estadual de Campinas, UNICAMP, 13083-859 Campinas, São Paulo, Brazil

Funder

Fundação de Amparo à Pesquisa do Estado de São Paulo

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.5029842

Reference37 articles.

1. A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble

2. Measure-preserving integrators for molecular dynamics in the isothermal–isobaric ensemble derived from the Liouville operator

3. A molecular dynamics method for simulations in the canonical ensemble

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