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physics.chem-ph2021
Electronic quantum trajectories with quantum nuclei
Axel Schild
Quantum trajectory calculations for electrons are a useful tool in the field of molecular dynamics, e.g. to understand processes in ultrafast spectroscopy. They have, however, two…
physics.chem-ph2021
Charge-transfer steps in Density Functional Theory from the perspective of the Exact Electron Factorization
Jakub Kocák, Eli Kraisler, Axel Schild
When a molecule dissociates, the exact Kohn-Sham (KS) and Pauli potentials may form step structures. Reproducing these steps correctly is central for the description of dissociatio…