论文标题
势能表面没有非物理不连续性：库仑孔加筛选的交换方法
Potential energy surfaces without unphysical discontinuities: the Coulomb-hole plus screened exchange approach
论文作者
论文摘要
在这项工作中，我们显示了在计算势能表面中使用库仑孔加筛选的方法（CohSex）方法的优势。特别是，我们证明，与扰动$ GW $和部分自洽的$ GW $方法不同，例如特征值符合的$ GW $和准粒子$ GW $ GW $，COHSEX方法可以产生平稳的潜在能量表面，而无需任何差异和偏见。 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.当使用自洽的cohsex准粒子能量和轨道来构建BSE方程时，结果就与起点无关。我们表明，自洽性会加剧总能量，但相对于bse@cohsex@hf提高了平衡距离。这主要是由于BSE内部筛选的变化。
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.
