Relationships between Orbital Energies, Optical and Fundamental Gaps, and Exciton Shifts in Approximate Density Functional Theory and Quasiparticle Theory
Author:
Affiliation:
1. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States
Funder
National Science Foundation
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00320
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1. Physical Meaning of Virtual Kohn–Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations
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3. Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
4. Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
5. Exact differential equation for the density and ionization energy of a many-particle system
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