Abstract

GAMBOA, Gabriel Ulises; CALAMINICI, Patrizia  and  KOSTER, Andreas M.. Development of Barostats for Finite Systems Born-Oppenheimer Molecular Dynamics Simulations. J. Mex. Chem. Soc [online]. 2012, vol.56, n.3, pp.279-286. ISSN 1870-249X.

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.

Keywords : Molecular Dynamics; Finite Systems; Barostats.

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