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A multi-layer energy-based fragment method for excited states and nonadiabatic dynamics

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Abstract

We developed a multi-layer energy-based fragment (MLEBF) method within the many-body energy expansion framework. It supplies accurate energies and gradients, and accurately reproduces excited-state topological structures. Moreover, MLEBF-based nonadiabatic dynamics simulations give nearly the same results compared with full ab initio ones. The present work could stimulate developing energy-based fragment methods for photochemistry of large systems.

Graphical abstract: A multi-layer energy-based fragment method for excited states and nonadiabatic dynamics

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Publication details

The article was received on 01 Sep 2019, accepted on 01 Oct 2019 and first published on 01 Oct 2019


Article type: Communication
DOI: 10.1039/C9CP04842A
Phys. Chem. Chem. Phys., 2019, Advance Article

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    A multi-layer energy-based fragment method for excited states and nonadiabatic dynamics

    W. Chen, W. Fang and G. Cui, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C9CP04842A

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