期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 18, 期 15, 页码 10028-10040出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp07332d
关键词
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资金
- CONICET
- UNQ
- ANPCyT [PICT-2014-2662]
- EPSRC [EP/J001481/1, EP/N007549/1]
- National Nuclear Security Administration of the U.S. Department of Energy [DEAC52-06NA25396]
- Engineering and Physical Sciences Research Council [EP/N007549/1, EP/I014500/1, EP/J001481/1, EP/J019240/1] Funding Source: researchfish
- EPSRC [EP/I014500/1, EP/J019240/1, EP/J001481/1, EP/N007549/1] Funding Source: UKRI
Photoinduced dynamics of electronic and vibrational unidirectional energy transfer between meta-linked building blocks in a phenylene ethynylene dendrimer is simulated using a multiconfigurational Ehrenfest in time-dependent diabatic basis (MCE-TDDB) method, a new variant of the MCE approach developed by us for dynamics involving multiple electronic states with numerous abrupt crossings. Excited-state energies, gradients and non-adiabatic coupling terms needed for dynamics simulation are calculated on-the-fly using the Collective Electron Oscillator (CEO) approach. A comparative analysis of our results obtained using MCE-TDDB, the conventional Ehrenfest method and the surface-hopping approach with and without decoherence corrections is presented.
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