3 papers
physics.chem-ph2026
Cooling down trees for finite-temperature quantum dynamics: Purification within ML-MCTDH
Niclas Krupp, Oriol Vendrell
Simulating multidimensional quantum systems at finite temperature is inherently challenging as the system is no longer described by a single, pure-state wavefunction but by a densi…
physics.chem-ph2025
First principles simulation of the collective rovibronic ground state in a cavity
Niclas Krupp, Moritz Huber, Cheng Luo +1
Strong light-matter coupling in Fabry-Perot cavities can modify ground-state molecular reactivity, charge and energy transport, while modifications to single-molecule properties ha…
physics.chem-ph2024
Quantum dynamics simulation of exciton-polariton transport
Niclas Krupp, Gerrit Groenhof, Oriol Vendrell
Strong coupling between excitons and confined modes of light presents a promising pathway to tunable and enhanced energy transport in organic materials. By forming hybrid light-mat…