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physics.chem-ph2018★ 23 cited
Prediction of electronic couplings for molecular charge transfer using optimally-tuned range-separated hybrid functionals
Debashree Manna, Jochen Blumberger, Jan M. L. Martin +1
Electronic coupling matrix elements are important to the theoretical description of electron transfer processes. However, they are notoriously difficult to obtain accurately from t…
physics.chem-ph2009★ 112 cited
Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions
H. Oberhofer, J. Blumberger
We present a plane-wave basis set implementation of charge constrained density functional molecular dynamics (CDFT-MD) for simulation of electron transfer reactions in condensed ph…