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Updated: Mar 9, 2026
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer
Nico Holmberg1, Kari Laasonen1
1COMP Centre of Excellence in Computational Nanoscience, Department of Chemistry, Aalto University , P.O. Box 16100, FI-00076 Aalto, Finland.
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.
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