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physics.chem-ph2022
Charge Transfer Simulations using Hamiltonian Elements and Forces from Neural Networks
Philipp M. Dohmen, Mila Krämer, Patrick Reiser +3
The trajectory surface hopping method has been widely used in the simulation of charge transport in organic semiconductors. In the present study, we employ the machine learning (ML…
physics.chem-ph2015★ 58 cited
Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization
Anders S. Christensen, Marcus Elstner, Qiang Cui
Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular…