精确准粒子理论的简单推导及其对任意初始激发本征态的推广
A simple derivation of the exact quasiparticle theory and its extension to arbitrary initial excited eigenstates
摘要：
与非正交甚至非线性无关的准粒子波函数波函数一起确定了对应于光电子谱或逆光电子谱的准粒子能量，准粒子能量是去除或增加一个电子所需能量的负值，而准粒子波函数与组态相互作用理论中的正常自旋轨道有一定的相似性，通过自洽地求解与自能方程耦合的QP方程。利用QP波函数可以计算电子密度、动能和所有相互作用能。我们证明了在一个简单的方式，PE/IPE光谱，因此这个QP理论可以适用于任何初始激发本征态。在这个证明中，我们证明了自能的能量依赖性不是一个本质上的困难，并且如果系统中不存在弛豫机制，QP图像完全成立。本文用几个原子和分子的一次GW近似检验了本理论对某些初始激发本征态的有效性。
英文摘要：
The quasiparticle (QP) energies, which are minus of the energies required by removing or produced by adding one electron from/to the system, corresponding to the photoemission or inverse photoemission (PE/IPE) spectra, are determined together with the QP wave functions, which are not orthonormal and even not linearly independent but somewhat similar to the normal spin orbitals in the theory of the configuration interaction, by self-consistently solving the QP equation coupled with the equation for the self-energy. The electron density, kinetic and all interaction energies can be calculated using the QP wave functions. We prove in a simple way that the PE/IPE spectroscopy and therefore this QP theory can be applied to an arbitrary initial excited eigenstate. In this proof, we show that the energy-dependence of the self-energy is not an essential difficulty, and the QP picture holds exactly if there is no relaxation mechanism in the system. The validity of the present theory for some initial excited eigenstates is tested using the one-shot GW approximation for several atoms and molecules.
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