Virial relations in density embedding,International Journal of Quantum Chemistry

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Virial relations in density embedding
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-03-05 , DOI: 10.1002/qua.26204
Kaili Jiang ₁ , Martín A. Mosquera ₂ , Yan Oueis ₂ , Adam Wasserman _{1,

2}

Affiliation

The accuracy of charge-transfer excitation energies, solvatochromic shifts and other environmental effects calculated via various density embedding techniques depend critically on the approximations employed for the non-additive non-interacting kinetic energy functional, $T_{\scriptscriptstyle\rm s}^{\scriptscriptstyle\rm nad}[n]$. Approximating this functional remains an important challenge in electronic structure theory. To assist in the development and testing of approximations for $T_{\scriptscriptstyle\rm s}^{\scriptscriptstyle\rm nad}[n]$, we derive two virial relations for fragments in molecules. These establish separate connections between the non-additive kinetic energies of the non-interacting and interacting systems of electrons, and quantities such as the electron-nuclear attraction forces, the partition (or embedding) energy and potential, and the Kohn-Sham potentials of the system and its parts. We numerically verify both relations on diatomic molecules.

中文翻译：

密度嵌入中的维里关系

通过各种密度嵌入技术计算的电荷转移激发能量、溶剂致变色位移和其他环境效应的准确性在很大程度上取决于用于非加性非相互作用动能泛函 $T_{\scriptscriptstyle\rm s}^{ \scriptscriptstyle\rm nad}[n]$。逼近这个泛函仍然是电子结构理论中的一个重要挑战。为了帮助开发和测试 $T_{\scriptscriptstyle\rm s}^{\scriptscriptstyle\rm nad}[n]$ 的近似值，我们推导出分子中片段的两个维里关系。这些在电子的非相互作用和相互作用系统的非加性动能与诸如电子-核吸引力之类的量之间建立了单独的联系，分配（或嵌入）能量和势，以及系统及其部分的 Kohn-Sham 势。我们数值验证了双原子分子上的这两种关系。

更新日期：2020-03-05

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