Unphysical divergences in response theory
Journal Article
·
· Journal of Chemical Physics
- Univ. of California, Irvine, CA (United States)
Here, transition densities between excited states are key for nonlinear theoretical spectroscopy and multi-state non-adiabatic molecular dynamics (NAMD) simulations. In the framework of response theory, these transition densities are accessible from poles of the quadratic response function. It was shown recently that the thus obtained transition densities within time-dependent Hartree-Fock (TDHF) and adiabatic time-dependent density functional theory (TDDFT) exhibit unphysical divergences when the difference in excitation energy of the two states of interest matches another excitation energy.
- Research Organization:
- Univ. of California, Irvine, CA (United States). Dept. of Chemistry
- Sponsoring Organization:
- USDOE Office of Science (SC)
- Grant/Contract Number:
- SC0008694
- OSTI ID:
- 1464925
- Alternate ID(s):
- OSTI ID: 1328501
- Journal Information:
- Journal of Chemical Physics, Vol. 145, Issue 13; ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
Cited by: 30 works
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