81 citations · 123 across the 5 of their papers we have counts for
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Subsystem Density-Functional Theory as an Effective Tool for Modeling Ground and Excited States, their Dynamics, and Many-Body Interactions
Alisa Krishtal, Debalina Sinha, Alessandro Genova +1
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review…
Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions
Pablo Ramos, Markos Papadakis, Michele Pavanello
We have carried out a thorough benchmark of the FDE-ET method for calculating hole transfer couplings. We have considered 10 exchange-correlation functionals, 3 non-additive kineti…
Subsystem real-time Time Dependent Density Functional Theory
Alisa Krishtal, Davide Ceresoli, Michele Pavanello
We present the extension of Frozen Density Embedding (FDE) theory to real-time Time Dependent Density Functional Theory (rt-TDDFT). FDE a is DFT-in-DFT embedding method that allows…