Optimization of the spin-component-scaled factor for electron propagator method

Fang-Han Lim,Manami Nishida,Yuta Hori,Tomonori Ida,Motohiro Mizuno

Chemical Physics Letters（2017）

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摘要

•A new method based on SCS technique for EP2 is proposed.•Second-order self-energy is separated into its spin components.•Opposite spin contributions are overestimated in hydrogen molecule.•Ionization energies are improved with balanced descriptions of self-energy.

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关键词

Electron propagator theory,One-electron Green’s function,Second order self-energy correction,Spin-Component-Scaled,Ionization potential,ex-SCS-EP2

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