Second-quantized surface hopping.
The trajectory surface hopping method for quantum dynamics is reformulated in the space of many-particle states to include entanglement and correlation of trajectories. Used to describe many-body correlation effects in electronic structure theories, second quantization is applied to semiclassical trajectories. The new method allows coupling between individual trajectories via energy flow and common phase evolution. It captures the properties of a wave packet, such as branching, Heisenberg uncertainty, and decoherence. Applied to a superexchange process, the method shows very accurate results, comparable to exact quantum data and improving greatly on the standard approach.
Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA.
Alexey V
AV
Akimov
Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA.
Oleg V
OV
Prezhdo