论文标题
密度嵌入病毒关系
Virial Relations in Density Embedding
论文作者
论文摘要
通过各种密度嵌入技术计算出的电荷转移激发能,溶剂变化和其他环境效应的准确性取决于非addive addive noddive noddive nodive toss od近似动力学功能,$ t _ {\ scriptScriptScriptScriptScriptStyStyle \ rm s}^princessscrpt n $在电子结构理论中,近似此功能仍然是一个重要的挑战。为了帮助开发和测试$ t _ {\ scriptscriptstyle \ rm s}^{\ scriptScriptScriptStyle \ rm nad} [n] $的近似值,我们为分子中的片段提供了两个病毒关系。这些建立了电子的非相互作用和相互作用系统的非添加动力学之间的单独连接,以及诸如电子核吸引力,分区(或嵌入)能量和电位等数量,以及系统及其部分的Kohn-Sham电位。我们在数值上验证了双原子分子上的两个关系。
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.