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Updated: Jun 5, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Effective local potentials for excited states
Viktor N Staroverov1, Vitaly N Glushkov
1Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada. vstarove@uwo.ca
Abstract:
The constrained variational Hartree-Fock method for excited states of the same symmetry as the ground state [Chem. Phys. Lett. 287, 189 (1998)] is combined with the effective local potential (ELP) method [J. Chem. Phys. 125, 081104 (2006)] to generate Kohn-Sham-type exact-exchange potentials for singly excited states of many-electron systems. Illustrative examples include the three lowest (2)S states of the Li and Na atoms and the three lowest (3)S states of He and Be. For the systems studied, excited-state ELPs differ from the corresponding ground-state potentials in two respects: They are less negative and have small additional "bumps" in the outer electron region. The technique is general and can be used to approximate excited-state exchange-correlation potentials for other orbital-dependent functionals.
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Energy Diagrams - II
The point in the energy diagram at which the system’s potential energy is the lowest is known as the local minima. The system tends to stay in this position indefinitely unless acted upon by a net force. The slope of the potential energy diagram at the local minima is zero, indicating that zero net force is acting on the system. The slope...

