Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, Faculty of Science, Vrije Universiteit, De Boelelaan 1083, 1081HV Amsterdam, The Netherlands.
Institute for Microelectronics and Microsystems (CNR-IMM), Via Monteroni, Campus Unisalento, 73100 Lecce, Italy.
J Chem Phys. 2018 Dec 28;149(24):241101. doi: 10.1063/1.5078565.
We show that the leading term in the strong-interaction limit of the adiabatic connection that has as weak-interaction expansion the Møller-Plesset perturbation theory can be fully determined from a functional of the Hartree-Fock density. We analyze this functional and highlight similarities and differences with the strong-interaction limit of the density-fixed adiabatic connection case of Kohn-Sham density functional theory.
我们表明，绝热连接的强相互作用极限中的主导项，其弱相互作用展开式为Møller-Plesset 微扰理论，可以完全由 Hartree-Fock 密度的泛函确定。我们分析了这个泛函，并强调了它与 Kohn-Sham 密度泛函理论中密度固定绝热连接的强相互作用极限之间的相似性和差异。
