期刊
JOURNAL OF CHEMICAL PHYSICS
卷 137, 期 22, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4734313
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资金
- EPSRC [EP/I014500/1, EP/J001481/1]
- EPSRC [EP/J001481/1, EP/I014500/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/I014500/1, EP/J001481/1] Funding Source: researchfish
In this article we report the formalism and first implementation of the ab initio multiconfigurational Ehrenfest (AI-MCE) method for simulation of ultrafast nonadiabatic dynamics, which uses the MOLPRO electronic structure program to calculate the potential energy surfaces on the fly. The approach is tested on the benchmark of the excited pi pi* state dynamics of ethylene producing the dynamics which agree with previous simulations by ab initio multiple spawning technique. The AI-MCE seems to be robust, stable and efficient. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4734313]
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