### 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 SiO_{2} 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 language | English |
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Pages (from-to) | 739-748 |

Number of pages | 10 |

Journal | Molecular Simulation |

Volume | 31 |

Issue number | 11 |

DOIs | |

Publication status | Published - Sep 15 2005 |

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### 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.

Research output: Contribution to journal › Article

*Molecular Simulation*, vol. 31, no. 11, pp. 739-748. https://doi.org/10.1080/08927020500262598

}

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 -