An alternative approach for the calculation of correlation energy in periodic systems: a hybrid MP2(B3LYP) study of the He–MgO(100) interaction
作者： Ruth Martinez-Casado , Giuseppe Mallia , Nicholas M. Harrison
DOI: 10.1039/C0CC05541G
关键词: Perturbation theory 、 London dispersion force 、 Energy (signal processing) 、 Particle 、 Atomic orbital 、 Statistical physics 、 State (functional analysis) 、 Density functional theory 、 Hybrid functional 、 Chemistry
摘要: A practical and efficient method for exploiting second order Rayleigh–Schrodinger perturbation theory to approximate the correlation energy contribution London dispersion interaction is presented. The estimated as Moller–Plesset computed using single particle orbitals from hybrid exchange density functional reference state.
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