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 language | English |
|---|---|
| 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.
In: Molecular Simulation, Vol. 31, No. 11, 15.09.2005, p. 739-748.Research output: Contribution to journal › Article
}
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 -