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Issue 41, 2019
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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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Article information


Submitted
01 Sep 2019
Accepted
01 Oct 2019
First published
01 Oct 2019

Phys. Chem. Chem. Phys., 2019,21, 22695-22699
Article type
Communication

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, 21, 22695
DOI: 10.1039/C9CP04842A

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