Development of Barostats for Finite Systems Born-Oppenheimer Molecular Dynamics Simulations
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| Format: | Artículo científico |
| Sprache: | en |
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Sociedad Química de México
2012
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| author | Gabriel Ulises Gamboa |
| author_facet | Gabriel Ulises Gamboa |
| contents | Development of Barostats for Finite Systems Born-Oppenheimer Molecular Dynamics Simulations Gabriel Ulises Gamboa Patrizia Calaminici Andreas M. Köster Multidisciplinaria (Ciencias Naturales y Exactas) Barostats Finite Systems Molecular Dynamics 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. 2012 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47524533009 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.3 Vol.56 |
| format | Artículo científico |
| id | redalyc_47524533009 |
| institution | Redalyc |
| language | en |
| publishDate | 2012 |
| publisher | Sociedad Química de México |
| spellingShingle | Development of Barostats for Finite Systems Born-Oppenheimer Molecular Dynamics Simulations Gabriel Ulises Gamboa Multidisciplinaria (Ciencias Naturales y Exactas) Barostats Finite Systems Molecular Dynamics Development of Barostats for Finite Systems Born-Oppenheimer Molecular Dynamics Simulations Gabriel Ulises Gamboa Patrizia Calaminici Andreas M. Köster Multidisciplinaria (Ciencias Naturales y Exactas) Barostats Finite Systems Molecular Dynamics 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. 2012 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47524533009 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.3 Vol.56 |
| title | Development of Barostats for Finite Systems Born-Oppenheimer Molecular Dynamics Simulations |
| topic | Multidisciplinaria (Ciencias Naturales y Exactas) Barostats Finite Systems Molecular Dynamics |
| url | https://www.redalyc.org/articulo.oa?id=47524533009 |