密度嵌入中的维里关系
Virial Relations in Density Embedding
摘要：
通过各种密度嵌入技术计算的电荷转移激发能，溶致变色位移和其他环境效应的准确性严重依赖于非加性非相互作用动能泛函，$T_{\scriptscriptstyle\rm s}^{\scriptscriptstyle\rm nad}[n]$的近似。近似这个功能仍然是一个重要的挑战，在电子结构理论。为了帮助$T_{\scriptscriptstyle\rm s}^{\scriptscriptstyle\rm nad}[n]$的近似的开发和测试，我们推导出分子中片段的两个维里关系。这些分别建立了非相互作用和相互作用电子系统的非加性动能与电子-核吸引力、分配（或嵌入）能量和势能以及系统及其各部分的科恩-沙姆势之间的联系。我们在双原子分子上数值验证了这两种关系。
英文摘要：
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.
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