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Artículo

A quantum-mechanics molecular-mechanics scheme for extended systems

Hunt, DiegoIcon ; Sanchez, Veronica MurielIcon ; Scherlis Perel, Damian ArielIcon
Fecha de publicación: 06/2016
Editorial: IOP Publishing
Revista: Journal of Physics: Condensed Matter
ISSN: 0953-8984
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:
Otras Ciencias Químicas

Resumen

We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation the MM atoms are considered as additional QM ions having fractional charges of either sign, which provides conceptual and computational simplicity by exploiting the machinery already existing in planewave codes to deal with electrostatics in periodic boundary conditions. With this strategy, both the QM and MM regions are contained in the same supercell, which determines the periodicity for the whole system. Thus, while this method is not meant to compete with non-periodic QM-MM schemes able to handle extremely large but finite MM regions, it is shown that for periodic systems of a few hundred atoms, our approach provides substantial savings in computational times by treating classically a fraction of the particles. The performance and accuracy of the method is assessed through the study of energetic, structural, and dynamical aspects of the water dimer and of the aqueous bulk phase. Finally, the QM-MM scheme is applied to the computation of the vibrational spectra of water layers adsorbed at the TiO2 anatase (1 0 1) solid-liquid interface. This investigation suggests that the inclusion of a second monolayer of H2O molecules is sufficient to induce on the first adsorbed layer, a vibrational dynamics similar to that taking place in the presence of an aqueous environment. The present QM-MM scheme appears as a very interesting tool to efficiently perform molecular dynamics simulations of complex condensed matter systems, from solutions to nanoconfined fluids to different kind of interfaces.
Palabras clave: Dft , Intefaces , Molecular Dynamics , Qm-Mm
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info:eu-repo/semantics/restrictedAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/59041
DOI: https://dx.doi.org/10.1088/0953-8984/28/33/335201
URL: http://iopscience.iop.org/article/10.1088/0953-8984/28/33/335201/meta
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Articulos(INQUIMAE) [1132]
Articulos de INST.D/QUIM FIS D/L MATERIALES MEDIOAMB Y ENERGIA
Citación
Hunt, Diego; Sanchez, Veronica Muriel; Scherlis Perel, Damian Ariel; A quantum-mechanics molecular-mechanics scheme for extended systems; IOP Publishing; Journal of Physics: Condensed Matter; 28; 33; 6-2016; 335201-335211
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