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Quantized Hamiltonian dynamics captures the low-temperature regime of charge transport in molecular crystals.
- Source :
-
Journal of Chemical Physics . Nov2013, Vol. 139 Issue 17, p174109-174109-10. 1p. 2 Diagrams, 6 Graphs. - Publication Year :
- 2013
-
Abstract
- 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 139
- Issue :
- 17
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 91860371
- Full Text :
- https://doi.org/10.1063/1.4828863