3 papers
physics.chem-ph2026
Local and Charge-Transfer Excitation of Pentacene-Buckminsterfullerene complexes
Ala Aldin M. Hani M. Darghouth, Omar A. Shareef, Firas A. AL-Lolage +1
The charge transfer state, the local excited state on pentacene, and the local excited state on buckminsterfullerene have been studied for four models of the pentacene-buckminsterf…
physics.chem-ph2026
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory(DFT): III. Inclusion of Relaxation and Application to LiH
Mark E Casida, Abraham Ponra, Gadzikano Munyuki +1
Ideal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler-Rauk-Baer…
physics.chem-ph2025
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): II. Completion of the Two-Orbital Two-Electron Model (TOTEM) with an Application to the Avoided Crossing in Lithium Hydride (LiH)
Mark E. Casida, Abraham Ponra, Carolyne Bakasa +1
The Ziegler-Rauk-Baerends multiplet sum method (MSM) assumes that density-functional theory (DFT) provides a good description of states dominated by a single determinant. It then u…