Ab initio molecular dynamics with discrete variable representation basis sets: techniques and application to liquid water

The Journal of Physical Chemistry. a
Hee-Seung Lee, Mark E Tuckerman

Abstract

Finite temperature ab initio molecular dynamics (AIMD), in which forces are obtained from "on-the-fly" electronic structure calculations, is a widely used technique for studying structural and dynamical properties of chemically active systems. Recently, we introduced an AIMD scheme based on discrete variable representation (DVR) basis sets, which was shown to have improved convergence properties over the conventional plane wave (PW) basis set [Liu,Y.; et al. Phys. Rev. B 2003, 68, 125110]. In the present work, the numerical algorithms for the DVR based AIMD scheme (DVR/AIMD) are provided in detail, and the latest developments of the approach are presented. The accuracy and stability of the current implementation of the DVR/AIMD scheme are tested by performing a simulation of liquid water at ambient conditions. The structural information obtained from the present work is in good agreement with the result of recent AIMD simulations with a PW basis set (PW/AIMD). Advantages of using the DVR/AIMD scheme over the PW/AIMD method are discussed. In particular, it is shown that a DVR/AIMD simulation of liquid water in the complete basis set limit is possible with a relatively small number of grid points.

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Citations

Nov 16, 2010·The Journal of Chemical Physics·Zhonghua Ma, Mark Tuckerman
Aug 28, 2007·The Journal of Chemical Physics·Francesco PaesaniGregory A Voth
May 5, 2007·The Journal of Chemical Physics·Hee-Seung Lee, Mark E Tuckerman
Sep 11, 2007·The Journal of Chemical Physics·Bernd WinterIngolf V Hertel
Apr 7, 2007·The Journal of Chemical Physics·Bernd WinterIngolf V Hertel
Aug 12, 2016·The Journal of Physical Chemistry. B·Alex AlbaughTeresa Head-Gordon
Oct 13, 2007·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·M J Rayson
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May 1, 2017·Chemical Science·Luis Ruiz PestanaTeresa Head-Gordon
Aug 6, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Daniel J Cole, Nicholas D M Hine
Jan 8, 2020·Journal of Chemical Theory and Computation·Subrata JanaPrasanjit Samal
Dec 11, 2014·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·José M Pérez-Jordá
Dec 9, 2009·The Journal of Physical Chemistry. B·Robin L HayesMark E Tuckerman
Jul 1, 2007·Journal of Chemical Theory and Computation·Jens TharBarbara Kirchner
Jul 15, 2009·The Journal of Physical Chemistry. a·Chris Knight, Sherwin J Singer
Nov 9, 2010·Journal of Chemical Theory and Computation·Ali A HassanaliSherwin J Singer
Oct 12, 2010·The Journal of Physical Chemistry. a·Ester LivshitsRoi Baer
Dec 2, 2010·The Journal of Physical Chemistry. B·Kathrin M LangeEmad F Aziz
Mar 19, 2014·The Journal of Physical Chemistry. B·Zhonghua MaMark E Tuckerman
Oct 24, 2014·The Journal of Physical Chemistry. a·Jesus Canche-TelloJosé Mustre de Leon

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