在无规相位近似基态下恢复泡利原理
Restoring the Pauli principle in the random phase approximation ground state
摘要：
无规相位近似基态包含两个（或更多）相同电子可以占据相同分子自旋轨道的电子构型，违反了泡利不相容原理。这种电子组态的过度计算是由于在处理电子-空穴对算符时采用了准玻色子近似。我们描述了在RPA波函数中恢复泡利原理的方法。通过分子偶极矩和电子动能的计算，说明了所提出的理论。基于Hartree-Fock的RPA，经过Pauli原理的修正，给出了与Møller-Plesset二阶微扰理论和耦合团簇单、双方法相当的精度。
英文摘要：
Random phase approximation ground state contains electronic configurations where two (and more) identical electrons can occupy the same molecular spin-orbital violating the Pauli exclusion principle. This overcounting of electronic configurations happens due to quasiboson approximation in the treatment of electron-hole pair operators. We describe the method to restore the Pauli principle in the RPA wavefunction. The proposed theory is illustrated by the calculations of molecular dipole moments and electronic kinetic energies. The Hartree-Fock based RPA, which is corrected for the Pauli principle, gives the results of comparable accuracy with Møller-Plesset second order perturbation theory and coupled-cluster singles and doubles method.
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