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Abstract:

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. © 2016 IOP Publishing Ltd.

Registro:

Documento: Artículo
Título:A quantum-mechanics molecular-mechanics scheme for extended systems
Autor:Hunt, D.; Sanchez, V.M.; Scherlis, D.A.
Filiación:Departamento de Química Inorgánica, Analítica y Química Física, INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. II, Buenos Aires, C1428EHA, Argentina
Centro de Simulación Computacional Para Aplicaciones Tecnológicas, Polo Científico Tecnológico, CONICET, Godoy Cruz 2201, Buenos Aires, Argentina
Palabras clave:DFT; intefaces; molecular dynamics; QM-MM; Condensed matter physics; Dimers; Machinery; Mechanics; Molecular dynamics; Molecular mechanics; Quantum theory; Titanium dioxide; Aqueous environment; Condensed matter system; intefaces; Molecular dynamics simulations; Periodic boundary conditions; QM-MM; Solid-liquid interfaces; Vibrational dynamics; Phase interfaces
Año:2016
Volumen:28
Número:33
DOI: http://dx.doi.org/10.1088/0953-8984/28/33/335201
Título revista:Journal of Physics Condensed Matter
Título revista abreviado:J Phys Condens Matter
ISSN:09538984
CODEN:JCOME
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09538984_v28_n33_p_Hunt

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Citas:

---------- APA ----------
Hunt, D., Sanchez, V.M. & Scherlis, D.A. (2016) . A quantum-mechanics molecular-mechanics scheme for extended systems. Journal of Physics Condensed Matter, 28(33).
http://dx.doi.org/10.1088/0953-8984/28/33/335201
---------- CHICAGO ----------
Hunt, D., Sanchez, V.M., Scherlis, D.A. "A quantum-mechanics molecular-mechanics scheme for extended systems" . Journal of Physics Condensed Matter 28, no. 33 (2016).
http://dx.doi.org/10.1088/0953-8984/28/33/335201
---------- MLA ----------
Hunt, D., Sanchez, V.M., Scherlis, D.A. "A quantum-mechanics molecular-mechanics scheme for extended systems" . Journal of Physics Condensed Matter, vol. 28, no. 33, 2016.
http://dx.doi.org/10.1088/0953-8984/28/33/335201
---------- VANCOUVER ----------
Hunt, D., Sanchez, V.M., Scherlis, D.A. A quantum-mechanics molecular-mechanics scheme for extended systems. J Phys Condens Matter. 2016;28(33).
http://dx.doi.org/10.1088/0953-8984/28/33/335201