2 papers
physics.chem-ph2025
An improved guess for the variational calculation of charge-transfer excitations in large systems
Nicola Bogo, Zeyi Zhang, Martin Head-Gordon +1
Charge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging sinc…
physics.chem-ph2024
Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations
Nicola Bogo, Christopher J. Stein
Intermolecular charge-transfer is a highly important process in biology and energy-conversion applications where generated charges need to be transported over several moieties. How…