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

Nico Holmberg, Kari Laasonen

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

17 Sitaatiot (Scopus)
208 Lataukset (Pure)

Abstrakti

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.
AlkuperäiskieliEnglanti
Sivut587-601
Sivumäärä15
JulkaisuJournal of Chemical Theory and Computation
Vuosikerta13
Numero2
DOI - pysyväislinkit
TilaJulkaistu - 23 joulukuuta 2016
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

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