期刊
JOURNAL OF CHEMICAL PHYSICS
卷 139, 期 17, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4828863
关键词
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资金
- US National Science Foundation [CHE-1300118]
- Computational Materials and Chemical Sciences Network (CMCSN) project at Brookhaven National Laboratory [DE-AC02-98CH10886]
- U.S. Department of Energy
- Division of Chemical Sciences, Geosciences & Biosciences, Office of Basic Energy Sciences
- U.S. Department of Energy [DE-SC0006527]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1300118] Funding Source: National Science Foundation
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1530854] Funding Source: National Science Foundation
The quantized Hamiltonian dynamics (QHD) theory provides a hierarchy of approximations to quantum dynamics in the Heisenberg representation. We apply the first-order QHD to study charge transport in molecular crystals and find that the obtained equations of motion coincide with the Ehrenfest theory, which is the most widely used mixed quantum-classical approach. Quantum initial conditions required for the QHD variables make the dynamics surpass Ehrenfest. Most importantly, the first-order QHD already captures the low-temperature regime of charge transport, as observed experimentally. We expect that simple extensions to higher-order QHDs can efficiently represent other quantum effects, such as phonon zero-point energy and loss of coherence in the electronic subsystem caused by phonons. (C) 2013 AIP Publishing LLC.
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