Multistate Density Functional Theory for Effective Diabatic Electronic Coupling

Haisheng Ren, Makenzie R. Provorse, Peng Bao, Zexing Qu, Jiali Gao

Research output: Contribution to journalArticlepeer-review

56 Scopus citations


Multistate density functional theory (MSDFT) is presented to estimate the effective transfer integral associated with electron and hole transfer reactions. In this approach, the charge-localized diabatic states are defined by block localization of Kohn-Sham orbitals, which constrain the electron density for each diabatic state in orbital space. This differs from the procedure used in constrained density functional theory that partitions the density within specific spatial regions. For a series of model systems, the computed transfer integrals are consistent with experimental data and show the expected exponential attenuation with the donor-acceptor separation. The present method can be used to model charge transfer reactions including processes involving coupled electron and proton transfer.

Original languageEnglish (US)
Pages (from-to)2286-2293
Number of pages8
JournalJournal of Physical Chemistry Letters
Issue number12
StatePublished - Jun 16 2016

Bibliographical note

Funding Information:
This work has been supported in part by the National Institutes of Health (GM46736), the National Science Foundation (CHE09-57162), and the National Natural Science Foundation of China (Number 91541124).

Publisher Copyright:
© 2016 American Chemical Society.


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