Structural Relaxations in Electronically Excited Poly(para-phenylene)

Emilio Artacho, M. Rohlfing, M. Côté, P. D. Haynes, R. J. Needs, C. Molteni
2004 Physical Review Letters  
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 energies of the excitonic states, but we show that the structural relaxations associated with exciton formation can be obtained quite accurately within a constrained density-functional-theory approach. We find that the structural relaxations in the
more » ... nergy excitonic states extend over about 8 monomers, leading to an energy reduction of 0.22 eV and a Stokes shift of 0.40 eV.
doi:10.1103/physrevlett.93.116401 pmid:15447360 fatcat:spcd32t2zvbznjf6wqz3vx655e