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Title: Unphysical divergences in response theory

Abstract

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.

Authors:
ORCiD logo [1];  [1];  [1]
  1. Univ. of California, Irvine, CA (United States)
Publication Date:
Research Org.:
Univ. of California, Irvine, CA (United States). Dept. of Chemistry
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1464925
Alternate Identifier(s):
OSTI ID: 1328501
Grant/Contract Number:  
SC0008694
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 13; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Parker, Shane M., Roy, Saswata, and Furche, Filipp. Unphysical divergences in response theory. United States: N. p., 2016. Web. doi:10.1063/1.4963749.
Parker, Shane M., Roy, Saswata, & Furche, Filipp. Unphysical divergences in response theory. United States. doi:10.1063/1.4963749.
Parker, Shane M., Roy, Saswata, and Furche, Filipp. Tue . "Unphysical divergences in response theory". United States. doi:10.1063/1.4963749. https://www.osti.gov/servlets/purl/1464925.
@article{osti_1464925,
title = {Unphysical divergences in response theory},
author = {Parker, Shane M. and Roy, Saswata and Furche, Filipp},
abstractNote = {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.},
doi = {10.1063/1.4963749},
journal = {Journal of Chemical Physics},
number = 13,
volume = 145,
place = {United States},
year = {Tue Oct 04 00:00:00 EDT 2016},
month = {Tue Oct 04 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 4 works
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Works referenced in this record:

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005

  • Weigend, Florian; Ahlrichs, Reinhart
  • Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305
  • DOI: 10.1039/b508541a