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Correction to “Exchange–Correlation Energy Densities and Response Potentials: Connection between Two Definitions and Analytical Model for the Strong-Coupling Limit of a Stretched Bond”
The Journal of Physical Chemistry A ( IF 2.9 ) Pub Date : 2020-11-13 , DOI: 10.1021/acs.jpca.0c09964
Sara Giarrusso , Paola Gori-Giorgi

With this Correction, we intend to rectify a mistake in the original publication. Namely, in the line between eqs 39 and eq 40 we write . However, despite ĥλ being a Hermitian operator, this equation is not true in general, because ĥλ contains the Laplacian with respect to the variable r, which is not integrated (we remind the reader that we use the Dirac brakets ⟨...|...⟩2...N for dσ dx2...xN). Then, the full term, which we now label δλΦλ,(1)should appear in place of wherever this latter had been used. Note that this term is always integrated in λ between 0 and 1 in the remaining of the original paper. In particular, the two fundamental equations connecting the two gauges should read(2)(3)as well as in the graphical abstract (see corrected Figure 1) among others. Figure 1. Local difference, n(r)∫01δλΦλ dλ(r), between the two energy densities definitions for the Hydrogen anion. Nonetheless, recognizing these two terms as being different does not alter any of the conclusions of the paper, once is replaced with δλΦλ. For example, the following equation(4)which amends eq 52 of the paper, still supports the analysis in the last two columns of the section. In particular, for the case of a stretched bond, we have(5)instead of eq 57, which still supports(6)(7)appearing as eqs 58 and 59 of the original publication. This article has not yet been cited by other publications. Figure 1. Local difference, n(r)∫01δλΦλ dλ(r), between the two energy densities definitions for the Hydrogen anion.

中文翻译:

对“交换相关能量密度和响应势:拉伸键强耦合极限的两个定义与分析模型之间的联系”的更正

通过此更正,我们打算纠正原始出版物中的一个错误。即,在等式39和等式40之间的行中,我们写。然而,尽管^ h λ是赫米特运算符,这个等式不是一般真实的,因为^ h λ包含拉普拉斯关于变量[R ,这是不集成(我们提醒读者,我们使用了狄拉克brakets⟨... | ...⟩ 2 ... ñ Dσd X 2 ... X ñ)。然后,足月,这是我们现在的标签δ ∂&λ Φ λ(1)应该出现在的地方无论在哪里使用了后者。请注意,在原始纸的其余部分中,此项始终以0到1之间的λ积分。特别是,连接两个量规的两个基本方程式应为(2)(3)以及图形摘要(请参见更正的图1)。图1.局部差异,Ñ[R)∫ 0 1 δ ∂&λ Φ λ  Dλ([R ),对于氢负离子两个能量密度定义之间。然而,认识到这两个术语作为不同不改变任何纸张的结论,一旦置换为δ ∂&λ Φ λ。例如,以下等式(4)修改了本文的等式52,但仍支持本节的最后两列中的分析。特别是对于拉伸键,我们有(5)而不是等式57,它仍然支持(6)(7)出现在原始出版物的等式58和59中。本文尚未被其他出版物引用。图1.局部差异,Ñ[R)∫ 0 1 δ ∂&λ Φ λ  Dλ([R ),对于氢负离子两个能量密度定义之间。
更新日期:2020-11-25
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