Development of Barostats for Finite Systems Born-Oppenheimer Molecular Dynamics Simulations

Authors

  • Gabriel Ulises Gamboa CINVESTAV **Present Address: Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284
  • Patrizia Calaminici CINVESTAV
  • Andreas M. Köster CINVESTAV

DOI:

https://doi.org/10.29356/jmcs.v56i3.291

Keywords:

Molecular Dynamics, Finite Systems, Barostats

Abstract

A new method for pressure control in first-principle molecular dynamics simulations for finite systems is presented. The extended Lagrangian methodology is applied to generate the equations of motion and the system’s volume is obtained by a purely geometrical procedure, which is inexpensive in terms of computational cost. The implementation of all discussed algorithms was carried out in the program deMon2k where a robust machinery for auxiliary density functional theory calculations exists. The here described methodology extend our effort on property calculations beyond the polyatomic ideal gas approximation on the basis of first-principle electronic structure calculations.

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Author Biographies

Gabriel Ulises Gamboa, CINVESTAV **Present Address: Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284

Departamento de Química

Patrizia Calaminici, CINVESTAV

Departamento de Química

Andreas M. Köster, CINVESTAV

Departamento de Química

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Published

2017-10-12

Issue

Vol. 56 No. 3 (2012): Special Issue dedicated to Prof. José Luis Gazquez

Section

Regular Articles

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