Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions

Nico Holmberg, Kari Laasonen

Research output: Contribution to journalArticleScientificpeer-review

14 Citations (Scopus)
200 Downloads (Pure)

Abstract

Constrained density functional theory (CDFT) is a versatile tool for probing the kinetics of electron transfer (ET) reactions. In this work, we present a well-scaling parallel CDFT implementation relying on a mixed basis set of Gaussian functions and plane waves, which has been specifically tailored to investigate condensed phase ET reactions using an explicit, quantum chemical representation of the solvent. The accuracy of our implementation is validated against previous theoretical results for predicting electronic couplings and charge transfer energies. Subsequently, we demonstrate the efficiency of our method by studying the intramolecular ET reaction of an organic mixed-valence compound in water using a CDFT based molecular dynamics simulation.
Original languageEnglish
Pages (from-to)587-601
Number of pages15
JournalJournal of Chemical Theory and Computation
Volume13
Issue number2
DOIs
Publication statusPublished - 23 Dec 2016
MoE publication typeA1 Journal article-refereed

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