Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 12, Issue 9, Pages 4516-4523Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.6b00599
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Funding
- BMBF [FKZ 03EK3503B, FKZ 13N10723]
- Widening materials models program (project MOSTOPHOS) [NMP-20-2014, 646259]
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We present a method for evaluating electrostatic and polarization energies of a localized charge, charge transfer state, or exciton embedded in a neutral molecular environment. The approach extends the Ewald summation technique to polarization effects, rigorously accounts for the long-range nature of the charge-quadrupole interactions, and addresses aperiodic embedding of the charged molecular cluster and its polarization cloud in a periodic environment. We illustrate the method by evaluating the density of states and ionization energies in thin films and heterostructures of organic semiconductors. By accounting for long-range mesoscale fields, we obtain the ionization energies in both crystalline and mesoscopically amorphous systems with high accuracy.
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