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Title: Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene

Authors:
 [1] ; ORCiD logo [1]
  1. Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA
Publication Date:
Grant/Contract Number:
SC0008550
Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 146 Journal Issue: 22; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1363833

Morrison, Adrian F., and Herbert, John M.. Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene. United States: N. p., Web. doi:10.1063/1.4985607.
Morrison, Adrian F., & Herbert, John M.. Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene. United States. doi:10.1063/1.4985607.
Morrison, Adrian F., and Herbert, John M.. 2017. "Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene". United States. doi:10.1063/1.4985607.
@article{osti_1363833,
title = {Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene},
author = {Morrison, Adrian F. and Herbert, John M.},
abstractNote = {},
doi = {10.1063/1.4985607},
journal = {Journal of Chemical Physics},
number = 22,
volume = 146,
place = {United States},
year = {2017},
month = {6}
}

Works referenced in this record:

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502