Structural relaxations in electronically excited poly(para-phenylene) are studied using many-body perturbation theory and density-functional-theory methods. A sophisticated description of the electron-hole interaction is required to describe the excitonic energies, but the associated structural relaxations can be obtained quite accurately within a constrained density-functional-theory approach. We find that the structural relaxations in the low-energy excitonic states extend over about eight monomers, leading to an energy reduction of 0.22 eV and a Stokes shift of 0.40 eV.
%0 Journal Article
%1 artacho2004structural
%A Artacho, Emilio
%A Rohlfing, M
%A Côté, M
%A Haynes, PD
%A Needs, RJ
%A Molteni, C
%D 2004
%I APS
%J Physical Review Letters
%K EDFT excitons theory
%N 11
%P 116401
%T Structural Relaxations in Electronically Excited Poly(para-phenylene)
%V 93
%X Structural relaxations in electronically excited poly(para-phenylene) are studied using many-body perturbation theory and density-functional-theory methods. A sophisticated description of the electron-hole interaction is required to describe the excitonic energies, but the associated structural relaxations can be obtained quite accurately within a constrained density-functional-theory approach. We find that the structural relaxations in the low-energy excitonic states extend over about eight monomers, leading to an energy reduction of 0.22 eV and a Stokes shift of 0.40 eV.
@article{artacho2004structural,
abstract = {Structural relaxations in electronically excited poly(para-phenylene) are studied using many-body perturbation theory and density-functional-theory methods. A sophisticated description of the electron-hole interaction is required to describe the excitonic energies, but the associated structural relaxations can be obtained quite accurately within a constrained density-functional-theory approach. We find that the structural relaxations in the low-energy excitonic states extend over about eight monomers, leading to an energy reduction of 0.22 eV and a Stokes shift of 0.40 eV.},
added-at = {2019-02-07T17:53:57.000+0100},
author = {Artacho, Emilio and Rohlfing, M and C{\^o}t{\'e}, M and Haynes, PD and Needs, RJ and Molteni, C},
biburl = {https://www.bibsonomy.org/bibtex/2c8f33bbfaa101b4d19e4126c28eb4c8b/skoerbel},
interhash = {4333210dca47fb03ca51ffa2073e7897},
intrahash = {c8f33bbfaa101b4d19e4126c28eb4c8b},
journal = {Physical Review Letters},
keywords = {EDFT excitons theory},
number = 11,
pages = 116401,
publisher = {APS},
timestamp = {2019-02-07T17:53:57.000+0100},
title = {Structural Relaxations in Electronically Excited Poly(para-phenylene)},
volume = 93,
year = 2004
}