Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions.

Physical Chemistry Chemical Physics : PCCP
Peng ZhangJiali Gao

Abstract

We describe an Ewald-summation method to incorporate long-range electrostatic interactions into fragment-based electronic structure methods for periodic systems. The present method is an extension of the particle-mesh Ewald technique for combined quantum mechanical and molecular mechanical (QM/MM) calculations, and it has been implemented into the explicit polarization (X-Pol) potential to illustrate the computational details. As in the QM/MM-Ewald method, the X-Pol-Ewald approach is a linear-scaling electrostatic method, in which the short-range electrostatic interactions are determined explicitly in real space and the long-range Ewald pair potential is incorporated into the Fock matrix as a correction. To avoid the time-consuming Fock matrix update during the self-consistent field procedure, a mean image charge (MIC) approximation is introduced, in which the running average with a user-chosen correlation time is used to represent the long-range electrostatic correction as an average effect. Test simulations on liquid water show that the present X-Pol-Ewald method takes about 25% more CPU time than the usual X-Pol method using spherical cutoff, whereas the use of the MIC approximation reduces the extra costs for long-range ele...Continue Reading

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Citations

Aug 29, 2013·Chemical Reviews·G Andrés CisnerosCeleste Sagui
Aug 10, 2013·The Journal of Chemical Physics·Jaebeom HanJiali Gao
Jun 2, 2014·The Journal of Chemical Physics·Michael J M Mazack, Jiali Gao
Aug 4, 2015·The Journal of Chemical Physics·Dong FangG Andrés Cisneros
Apr 15, 2016·The Journal of Physical Chemistry. a·Tao FangShuhua Li
May 18, 2016·Chemical Reviews·Gerardo Andrés CisnerosFrancesco Paesani
May 14, 2016·Journal of Chemical Theory and Computation·Timothy J Giese, Darrin M York
Aug 18, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Timothy J Giese, Darrin M York
May 6, 2020·Journal of Computational Chemistry·Xin ChenJiali Gao
Nov 11, 2019·The Journal of Chemical Physics·John M Herbert
Mar 17, 2021·The Journal of Chemical Physics·Karin Fink, Sebastian Höfener
Feb 19, 2015·Journal of Chemical Theory and Computation·Timothy J GieseDarrin M York
Feb 19, 2015·Journal of Chemical Theory and Computation·Timothy J GieseDarrin M York
Jul 3, 2013·Journal of Chemical Theory and Computation·Timothy J GieseDarrin M York
May 8, 2014·Journal of Chemical Theory and Computation·Timothy J GieseDarrin M York

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