An alternative approach for the calculation of correlation energy in periodic systems: a hybrid MP2(B3LYP) study of the He-MgO(100) interaction.
An alternative approach for the calculation of correlation energy in periodic systems: a hybrid MP2(B3LYP) study of the He-MgO(100) interaction.
复制标题
计算周期系统中相关能的另一种方法：He-MgO(100) 相互作用的混合 MP2(B3LYP) 研究。
DOI：
10.1039/c0cc05541g
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发表时间：
2011
影响因子：
4.9
通讯作者：
N. Harrison
中科院分区：
文献类型：
--
作者：
R. Martínez;G. Mallia;N. Harrison
本文提出了一种利用二阶瑞利-薛定谔微扰理论近似计算关联能对伦敦色散相互作用贡献的实用有效方法。相关能估计为使用混合交换密度泛函理论的单粒子轨道作为参考状态计算的Møller-Plesset贡献。
A practical and efficient method for exploiting second order Rayleigh-Schrödinger perturbation theory to approximate the correlation energy contribution to the London dispersion interaction is presented. The correlation energy is estimated as the Møller-Plesset contribution computed using single particle orbitals from hybrid exchange density functional theory as the reference state.