4.8 Article

Second-Quantized Surface Hopping

Journal

PHYSICAL REVIEW LETTERS
Volume 113, Issue 15, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.113.153003

Keywords

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Funding

  1. NSF [CHE-1300118]
  2. Division Of Chemistry
  3. Direct For Mathematical & Physical Scien [1530854] Funding Source: National Science Foundation

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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.

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