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

No Thumbnail Available
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2016-12-23
Major/Subject
Mcode
Degree programme
Language
en
Pages
15
Series
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Volume xx, issue xx
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.
Description
Keywords
Other note
Citation
Holmberg, N & Laasonen, K 2016, ' Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions ', Journal of Chemical Theory and Computation, vol. 13, no. 2, pp. 587-601 . https://doi.org/10.1021/acs.jctc.6b01085