Comparison between the Bethe–Salpeter Equation and Configuration Interaction Approaches for Solving a Quantum Chemistry Problem: Calculating the Excitation Energy for Finite 1D Hubbard Chains,Journal of Chemical Theory and Computation

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Comparison between the Bethe–Salpeter Equation and Configuration Interaction Approaches for Solving a Quantum Chemistry Problem: Calculating the Excitation Energy for Finite 1D Hubbard Chains
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2018-01-08 00:00:00 , DOI: 10.1021/acs.jctc.7b00246
Qi Ou ₁ , Joseph E. Subotnik ₁

Affiliation

We calculate the excitation energies of finite 1D Hubbard chains with a variety of different site energies from two perspectives: (i) the physics-based Bethe–Salpeter equation (BSE) method and (ii) the chemistry-based configuration interaction (CI) approach. Results obtained from all methods are compared against the exact values for three classes of systems: metallic, impurity-doped, and molecular (semiconducting/insulating) systems. While in a previous study we showed that the GW method holds comparative advantages versus traditional quantum chemistry approaches for calculating the ionization potentials and electron affinities across a large range of Hamiltonians, we show now that the BSE method outperforms CI approaches only for metallic and semiconducting systems. For insulating molecular systems, CI approaches generate better results.

中文翻译：

解决量子化学问题的Bethe–Salpeter方程和构型相互作用方法之间的比较：计算有限一维Hubbard链的激发能

我们从两个角度计算具有各种不同站点能量的有限一维Hubbard链的激发能：（i）基于物理学的Bethe-Salpeter方程（BSE）方法和（ii）基于化学构型相互作用（CI）的方法。将所有方法获得的结果与三类系统的精确值进行比较：金属，掺杂系统和分子（半导体/绝缘）系统。在先前的研究中，我们发现GW与传统的量子化学方法相比，该方法具有比较优势，可以在很大的哈密顿量范围内计算电离势和电子亲和力，现在我们证明，BSE方法仅在金属和半导体系统中优于CI方法。对于绝缘分子系统，CI方法可产生更好的结果。

更新日期：2018-01-08

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