TY - JOUR
T1 - Excitons in organics using time-dependent density functional theory
T2 - PPV, pentacene, and picene
AU - Sharma, S.
AU - Dewhurst, J. K.
AU - Shallcross, S.
AU - Madjarova, G. K.
AU - Gross, E. K.U.
N1 - Publisher Copyright:
© 2015 American Chemical Society.
PY - 2015/4/14
Y1 - 2015/4/14
N2 - We apply the bootstrap kernel within time-dependent density functional theory to study the one-dimensional chain of polymer polyphenylenevinylene and molecular crystals of picene and pentacene. The absorption spectra of poly(p-phenylenevinylene) has a bound excitonic peak that is well-reproduced. Pentacene and picene, electronically similar materials, have remarkably different excitonic physics, and this difference is also well captured. We show that the inclusion of local-field effects dramatically changes the spectra of both picene and pentacene but not for poly(p-phenylenevinylene).
AB - We apply the bootstrap kernel within time-dependent density functional theory to study the one-dimensional chain of polymer polyphenylenevinylene and molecular crystals of picene and pentacene. The absorption spectra of poly(p-phenylenevinylene) has a bound excitonic peak that is well-reproduced. Pentacene and picene, electronically similar materials, have remarkably different excitonic physics, and this difference is also well captured. We show that the inclusion of local-field effects dramatically changes the spectra of both picene and pentacene but not for poly(p-phenylenevinylene).
UR - http://www.scopus.com/inward/record.url?scp=84927939082&partnerID=8YFLogxK
U2 - 10.1021/acs.jctc.5b00133
DO - 10.1021/acs.jctc.5b00133
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AN - SCOPUS:84927939082
SN - 1549-9618
VL - 11
SP - 1710
EP - 1714
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 4
ER -