论文标题
全态密度功能理论
Holomorphic Density Functional Theory
论文作者
论文摘要
使用Hartree-Fock（HF）或Kohn-Sham密度功能理论（KS-DFT）制定的自洽场（SCF）近似都具有产生多个溶液的潜力。但是，使用HF或KS-DFT鉴定的多种解决方案之间的形式关系通常未知。我们通过引入两个表示之间的参数函数来研究HF或KS-DFT的多个SCF解决方案之间的连接。使用氢分子和电子转移模型，我们将多个溶液从HF电位连续绘制到KS-DFT描述。我们发现，随着功能变化的变化，多种溶液可以合并并消失，形成直接类比，而实际HF溶液沿分子结构的变化消失。为了克服解决方案的消失，我们开发了DFT的复杂分析扩展 - “霍明型DFT”方法 - 允许在所有分子结构和交换相关功能上分析每个SCF静止状态。
Self-consistent-field (SCF) approximations formulated using Hartree-Fock (HF) or Kohn-Sham Density Functional Theory (KS-DFT) both have the potential to yield multiple solutions. However, the formal relationship between multiple solutions identified using HF or KS-DFT remains generally unknown. We investigate the connection between multiple SCF solutions for HF or KS-DFT by introducing a parametrised functional that scales between the two representations. Using the hydrogen molecule and a model of electron transfer, we continuously map multiple solutions from the HF potential to a KS-DFT description. We discover that multiple solutions can coalesce and vanish as the functional changes, forming a direct analogy with the disappearance of real HF solutions along a change in molecular structure. To overcome this disappearance of solutions, we develop a complex-analytic extension of DFT - the "holomorphic DFT" approach - that allows every SCF stationary state to be analytically continued across all molecular structures and exchange-correlation functionals.
