Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 11, Issue 4, Pages 1710-1714Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b00133
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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).
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