Empirical correction to density functional theory for van der Waals interactions
Empirical correction to density functional theory for van der Waals interactions
复制标题
DOI：
10.1063/1.1424928
复制
发表时间：
2002-01
影响因子：
4.4
通讯作者：
Qin Wu;Weitao Yang
中科院分区：
文献类型：
--
作者：
Qin Wu;Weitao Yang
本文设计了一种经验方法，用于在密度泛函理论的实际分子计算中考虑货车范德华相互作用。对于每一个相隔距离R的原子对，该方法在密度泛函电子结构计算中增加了一个额外的吸引能EvdW=-fd（R）C6 R-6，其中fd（R）是阻尼函数，在R的大值时等于1，在R的小值时等于0。通过对米思及其同事用偶极振子强度分布法得到的分子C6系数进行最小二乘拟合，得到了氢、碳、氮和氧原子对相互作用的C6系数。研究了两种形式的阻尼函数，其中一种在短距离内下降到零的速度比另一种快得多。四个密度泛函已被检查：Becke的三参数混合功能与李杨帕尔相关功能，Becke的1988年交换功能与LYP相关...
An empirical method has been designed to account for the van der Waals interactions in practical molecular calculations with density functional theory. For each atom pair separated at a distance R, the method adds to the density functional electronic structure calculations an additional attraction energy EvdW=−fd(R)C6R−6, where fd(R) is the damping function which equals to one at large value of R and zero at small value of R. The coefficients C6 for pair interactions between hydrogen, carbon, nitrogen, and oxygen atoms have been developed in this work by a least-square fitting to the molecular C6 coefficients obtained from the dipole oscillator strength distribution method by Meath and co-workers. Two forms of the damping functions have been studied, with one dropping to zero at short distances much faster than the other. Four density functionals have been examined: Becke’s three parameter hybrid functional with the Lee-Yang-Parr correlation functional, Becke’s 1988 exchange functional with the LYP correl...