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Title: Density Functional Extension to Excited-State Mean-Field Theory

Abstract

Here, we investigate an extension of excited-state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains variational and entirely time independent, allowing it to avoid some of the difficulties associated with linear response and the adiabatic approximation. In particular, all of the electrons' orbitals are relaxed state specifically, and there is no reliance on Kohn-Sham orbital energy differences, both of which are important features in the context of charge transfer. Preliminary testing shows clear advantages for single-component charge transfer states, but the method, at least in its current form, is less reliable for states in which multiple particle-hole transitions contribute significantly.

Authors:
ORCiD logo [1]; ORCiD logo [2]
  1. Univ. of California, Berkeley, CA (United States)
  2. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1603569
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 16; Journal Issue: 1; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; time dependant density functional theory; wave function; electrical energy; energy; excited states

Citation Formats

Zhao, Luning, and Neuscamman, Eric. Density Functional Extension to Excited-State Mean-Field Theory. United States: N. p., 2019. Web. https://doi.org/10.1021/acs.jctc.9b00530.
Zhao, Luning, & Neuscamman, Eric. Density Functional Extension to Excited-State Mean-Field Theory. United States. https://doi.org/10.1021/acs.jctc.9b00530
Zhao, Luning, and Neuscamman, Eric. Mon . "Density Functional Extension to Excited-State Mean-Field Theory". United States. https://doi.org/10.1021/acs.jctc.9b00530. https://www.osti.gov/servlets/purl/1603569.
@article{osti_1603569,
title = {Density Functional Extension to Excited-State Mean-Field Theory},
author = {Zhao, Luning and Neuscamman, Eric},
abstractNote = {Here, we investigate an extension of excited-state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains variational and entirely time independent, allowing it to avoid some of the difficulties associated with linear response and the adiabatic approximation. In particular, all of the electrons' orbitals are relaxed state specifically, and there is no reliance on Kohn-Sham orbital energy differences, both of which are important features in the context of charge transfer. Preliminary testing shows clear advantages for single-component charge transfer states, but the method, at least in its current form, is less reliable for states in which multiple particle-hole transitions contribute significantly.},
doi = {10.1021/acs.jctc.9b00530},
journal = {Journal of Chemical Theory and Computation},
number = 1,
volume = 16,
place = {United States},
year = {2019},
month = {11}
}

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