5 papers
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…
Plasmonic Cavity Quantum Dynamics under Linear Vibronic Coupling
Mohammad Shams, Kimia Kargar, David Mendive-Tapia +3
Modeling the quantum dynamics of plasmonic excitations -- collective oscillations of free electrons interacting with light -- remains a significant theoretical challenge, particula…
Benchmarking mixed quantum-classical dynamics for collective electronic strong coupling
Arun Kumar Kanakati, Oriol Vendrell, Gerrit Groenhof
Experiments indicate that collective coupling of molecular ensembles to confined optical modes can modify excited-state dynamics and photochemical reactivity. To describe such cavi…
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…
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…