来自 GW 和 Hartree-Fock 理论的分子电离能校正:极化性、屏蔽和自能顶点校正

IF 5.5 1区 化学 Q2 CHEMISTRY, PHYSICAL
Charles H. Patterson
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引用次数: 0

摘要

在我们的文章中,(1) 公式 20 至 22 应包含指数 i、a 和 i′、a′ 的双和,而不是最初所示的指数 a、i 的单和。此外,这些方程第二项中的系数⟨na∥ji⟩中的指数 i 和 a 也进行了交换。修正后的方程为 原文(1)中使用的代码与上述公式 1 至 3 一致,工作结果不受这些错误的影响。本文引用了 1 篇其他出版物。本文尚未被其他出版物引用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Correction to Molecular Ionization Energies from GW and Hartree–Fock Theory: Polarizability, Screening and Self-Energy Vertex Corrections
In our article, (1) eqs 20 to 22 should contain a double sum over indices i, a and i′, a′ and not a single sum over a, i, as originally shown. Also the indices i and a in the factors ⟨naji⟩ in the second terms of these equations were exchanged. The corrected equations are The code used in the original article (1) is consistent with eqs 1 to 3 above, and the results of the work are not affected by these errors. This article references 1 other publications. This article has not yet been cited by other publications.
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来源期刊
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation 化学-物理:原子、分子和化学物理
CiteScore
9.90
自引率
16.40%
发文量
568
审稿时长
1 months
期刊介绍: The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.
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