Modified Wolf electrostatic summation: Incorporating an empirical charge overlap
Modified Wolf electrostatic summation: Incorporating an empirical charge overlap
复制标题
改进的 Wolf 静电求和：结合经验电荷重叠
DOI：
--
复制
发表时间：
2005
期刊：
影响因子：
--
通讯作者：
S. Garofalini
中科院分区：
文献类型：
--
作者：
Y. Ma;S. Garofalini
原始Wolf和[D. Wolf等人，J.Chem.Phys.110（1999）8254-8282]进行了修改，以便以经验方式解释电荷重叠的影响，从而校正共价体系中的直接1/r库仑相互作用。由此产生的修改后的沃尔夫和采取的形式是类似于原来的一个。更重要的是，包括电荷重叠效应不会引入任何额外的系统误差。因此，误差分析可以评估分析为3D周期性系统或估计数值一般情况下，这是相同的，在原来的沃尔夫和。应用这种修改后的Wolf和共价或部分共价的系统，如SiC和SiO2表明，它给出了一个更现实的描述在这些系统中的静电相互作用。虽然沃尔夫方法原则上不守恒能量，但实际上能量守恒得很好。因此，该方法特别适用于分子动力学模拟。
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.