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Title: On combining the conductor-like screening model and optimally tuned range-separated hybrid density functionals

Abstract

Range-separated hybrid functionals whose range-separation parameter γ has been nonempirically tuned to a particular molecule have been shown to yield frontier orbital energies and other properties in very good agreement with experiments. Yet, many cases, such as organic optoelectronic devices, require the description of molecules embedded in an environment. This can be done by combining the γ-tuning procedure with polarizable continuum models in general and the very versatile conductor-like screening model in particular. There are at least two different ways of performing this combination. The partially vertical γ-tuning employs equilibrium solvation throughout. The strictly vertical γ-tuning, on the other hand, employs nonequilibrium solvation to obtain ionization energies. Here, we compare ground-state and excited-state properties of several different molecules relevant to organic optoelectronics that were obtained using both of the two different tuning procedures. While there are significant differences in the ground-state properties, we see virtually no difference in the excited-state properties. Given these conclusions, we find that both tuning procedures have to be used in conjunction for the correct description of both ground-state and excited-state properties.

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [3]
  1. Friedrich-Schiller-Univ., Jena (Germany); Leibniz Institute of Photonic Technology (IPHT), Jena (Germany)
  2. Stanford Univ., CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  3. Friedrich-Schiller-Univ., Jena (Germany); Leibniz Institute of Photonic Technology (IPHT), Jena (Germany); Center for Energy and Environmental Chemistry Jena (Germany); SciClus GmbH & Co. KG, Jena (Germany)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division; German Bundesministerium für Bildung und Forschung
OSTI Identifier:
1532495
Grant/Contract Number:  
AC02-76SF00515
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 150; Journal Issue: 17; 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

Sachse, Torsten, Martínez, Todd J., and Presselt, Martin. On combining the conductor-like screening model and optimally tuned range-separated hybrid density functionals. United States: N. p., 2019. Web. doi:10.1063/1.5064730.
Sachse, Torsten, Martínez, Todd J., & Presselt, Martin. On combining the conductor-like screening model and optimally tuned range-separated hybrid density functionals. United States. doi:10.1063/1.5064730.
Sachse, Torsten, Martínez, Todd J., and Presselt, Martin. Tue . "On combining the conductor-like screening model and optimally tuned range-separated hybrid density functionals". United States. doi:10.1063/1.5064730. https://www.osti.gov/servlets/purl/1532495.
@article{osti_1532495,
title = {On combining the conductor-like screening model and optimally tuned range-separated hybrid density functionals},
author = {Sachse, Torsten and Martínez, Todd J. and Presselt, Martin},
abstractNote = {Range-separated hybrid functionals whose range-separation parameter γ has been nonempirically tuned to a particular molecule have been shown to yield frontier orbital energies and other properties in very good agreement with experiments. Yet, many cases, such as organic optoelectronic devices, require the description of molecules embedded in an environment. This can be done by combining the γ-tuning procedure with polarizable continuum models in general and the very versatile conductor-like screening model in particular. There are at least two different ways of performing this combination. The partially vertical γ-tuning employs equilibrium solvation throughout. The strictly vertical γ-tuning, on the other hand, employs nonequilibrium solvation to obtain ionization energies. Here, we compare ground-state and excited-state properties of several different molecules relevant to organic optoelectronics that were obtained using both of the two different tuning procedures. While there are significant differences in the ground-state properties, we see virtually no difference in the excited-state properties. Given these conclusions, we find that both tuning procedures have to be used in conjunction for the correct description of both ground-state and excited-state properties.},
doi = {10.1063/1.5064730},
journal = {Journal of Chemical Physics},
number = 17,
volume = 150,
place = {United States},
year = {2019},
month = {5}
}

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