无非物理间断的势能面：库仑空穴加屏蔽交换法
Potential energy surfaces without unphysical discontinuities: the Coulomb-hole plus screened exchange approach
摘要：
在这项工作中，我们使用库仑空穴加屏蔽交换（COHSEX）的方法在计算的势能面的优点。特别是，我们证明，不同于微扰$GW$和部分自洽$GW$方法，如本征值自洽$GW$和准粒子自洽$GW$，COHSEX方法产生光滑的势能面没有不规则性和不连续性。此外，我们表明，基态势能面（PES）从Bethe-Salpeter方程得到的，在绝热连接波动耗散定理，建立与准粒子能量从微扰COHSEX的顶部Hartree-Fock（BSE@COHSEX@HF）产生非常准确的结果，双原子分子接近他们的平衡距离。当使用自洽的COHSEX准粒子能量和轨道来建立BSE方程时，结果变得与起始点无关。我们发现，自洽的总能量，但提高了平衡距离BSE@COHSEX@HF。这主要是由于BSE内部筛查的变化。
英文摘要：
In this work we show the advantages of using the Coulomb-hole plus screened-exchange (COHSEX) approach in the calculation of potential energy surfaces. In particular, we demonstrate that, unlike perturbative $GW$ and partial self-consistent $GW$ approaches, such as eigenvalue-self-consistent $GW$ and quasi-particle self-consistent $GW$, the COHSEX approach yields smooth potential energy surfaces without irregularities and discontinuities. Moreover, we show that the ground-state potential energy surfaces (PES) obtained from the Bethe-Salpeter equation, within the adiabatic connection fluctuation dissipation theorem, built with quasi-particle energies obtained from perturbative COHSEX on top of Hartree-Fock (BSE@COHSEX@HF) yield very accurate results for diatomic molecules close to their equilibrium distance. When self-consistent COHSEX quasi-particle energies and orbitals are used to build the BSE equation the results become independent of the starting point. We show that self-consistency worsens the total energies but improves the equilibrium distances with respect to BSE@COHSEX@HF. This is mainly due to changes in the screening inside the BSE.
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