Modified Wolf electrostatic summation: Incorporating an empirical charge overlap

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

The original Wolf sum [D. Wolf et al., J. Chem. Phys. 110 (1999) 8254-8282] was modified to account for the effect of charge overlap in an empirical manner in order to correct the direct 1/r coulomb interaction in covalent systems. The resulting modified Wolf sum takes a form that is similar to the original one. More importantly, the inclusion of the charge overlap effect does not introduce any additional systematic error. Thus, the error analysis can be evaluated either analytically for 3D periodic systems or estimated numerically for general cases, which is the same as in the original Wolf sum. Application of this modified Wolf sum to covalent or partially covalent systems such as SiC and SiO2 shows that it gives a more realistic description of the electrostatic interactions in those systems. Although the Wolf method does not conserve energy in principle, in practice the energy is conserved very well. Thus this method is particular suitable in molecular dynamics simulations.

Original languageEnglish
Pages (from-to)739-748
Number of pages10
JournalMolecular Simulation
Volume31
Issue number11
DOIs
Publication statusPublished - Sep 15 2005

Fingerprint

wolves
Coulomb interactions
Summation
Electrostatics
Overlap
Charge
electrostatics
Time varying systems
Systematic errors
Error analysis
Molecular dynamics
Coulomb Interaction
Systematic Error
Conserve
SiO2
Periodic Systems
Computer simulation
Energy
Error Analysis
Molecular Dynamics Simulation

Keywords

  • Covalent systems
  • Electrostatic interactions
  • Molecular simulations
  • Wolf sum

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Modified Wolf electrostatic summation : Incorporating an empirical charge overlap. / Ma, Y.; Garofalini, Steve.

In: Molecular Simulation, Vol. 31, No. 11, 15.09.2005, p. 739-748.

Research output: Contribution to journalArticle

@article{ac7cbfb044a3464684bb8b09311cb19e,
title = "Modified Wolf electrostatic summation: Incorporating an empirical charge overlap",
abstract = "The original Wolf sum [D. Wolf et al., J. Chem. Phys. 110 (1999) 8254-8282] was modified to account for the effect of charge overlap in an empirical manner in order to correct the direct 1/r coulomb interaction in covalent systems. The resulting modified Wolf sum takes a form that is similar to the original one. More importantly, the inclusion of the charge overlap effect does not introduce any additional systematic error. Thus, the error analysis can be evaluated either analytically for 3D periodic systems or estimated numerically for general cases, which is the same as in the original Wolf sum. Application of this modified Wolf sum to covalent or partially covalent systems such as SiC and SiO2 shows that it gives a more realistic description of the electrostatic interactions in those systems. Although the Wolf method does not conserve energy in principle, in practice the energy is conserved very well. Thus this method is particular suitable in molecular dynamics simulations.",
keywords = "Covalent systems, Electrostatic interactions, Molecular simulations, Wolf sum",
author = "Y. Ma and Steve Garofalini",
year = "2005",
month = "9",
day = "15",
doi = "10.1080/08927020500262598",
language = "English",
volume = "31",
pages = "739--748",
journal = "Molecular Simulation",
issn = "0892-7022",
publisher = "Taylor and Francis Ltd.",
number = "11",

}

TY - JOUR

T1 - Modified Wolf electrostatic summation

T2 - Incorporating an empirical charge overlap

AU - Ma, Y.

AU - Garofalini, Steve

PY - 2005/9/15

Y1 - 2005/9/15

N2 - The original Wolf sum [D. Wolf et al., J. Chem. Phys. 110 (1999) 8254-8282] was modified to account for the effect of charge overlap in an empirical manner in order to correct the direct 1/r coulomb interaction in covalent systems. The resulting modified Wolf sum takes a form that is similar to the original one. More importantly, the inclusion of the charge overlap effect does not introduce any additional systematic error. Thus, the error analysis can be evaluated either analytically for 3D periodic systems or estimated numerically for general cases, which is the same as in the original Wolf sum. Application of this modified Wolf sum to covalent or partially covalent systems such as SiC and SiO2 shows that it gives a more realistic description of the electrostatic interactions in those systems. Although the Wolf method does not conserve energy in principle, in practice the energy is conserved very well. Thus this method is particular suitable in molecular dynamics simulations.

AB - The original Wolf sum [D. Wolf et al., J. Chem. Phys. 110 (1999) 8254-8282] was modified to account for the effect of charge overlap in an empirical manner in order to correct the direct 1/r coulomb interaction in covalent systems. The resulting modified Wolf sum takes a form that is similar to the original one. More importantly, the inclusion of the charge overlap effect does not introduce any additional systematic error. Thus, the error analysis can be evaluated either analytically for 3D periodic systems or estimated numerically for general cases, which is the same as in the original Wolf sum. Application of this modified Wolf sum to covalent or partially covalent systems such as SiC and SiO2 shows that it gives a more realistic description of the electrostatic interactions in those systems. Although the Wolf method does not conserve energy in principle, in practice the energy is conserved very well. Thus this method is particular suitable in molecular dynamics simulations.

KW - Covalent systems

KW - Electrostatic interactions

KW - Molecular simulations

KW - Wolf sum

UR - http://www.scopus.com/inward/record.url?scp=25444431509&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=25444431509&partnerID=8YFLogxK

U2 - 10.1080/08927020500262598

DO - 10.1080/08927020500262598

M3 - Article

AN - SCOPUS:25444431509

VL - 31

SP - 739

EP - 748

JO - Molecular Simulation

JF - Molecular Simulation

SN - 0892-7022

IS - 11

ER -