SciELO - Scientific Electronic Library Online

 
vol.56 issue3The Role of the CH/π Weak Interaction in the Geometrical Conformation: An Aromatic Acetamide Derivative System as an ExampleMCSCF-MRMP2 and DFT Exploratory Study on the Stability of Possible Intermediates in the Ru(H2O)6(2+) + H2O2 Reaction: Importance of the Multiconfigurational Character in the Description of the Ru=O Moiety author indexsubject indexsearch form
Home Pagealphabetic serial listing  

Services on Demand

Journal

Article

Indicators

Related links

  • Have no similar articlesSimilars in SciELO

Share


Journal of the Mexican Chemical Society

Print version ISSN 1870-249X

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.

        · abstract in Spanish     · text in English     · English ( pdf )

 

Creative Commons License All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License