Issue 41, 2019

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

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

Supplementary files

Article information

Article type
Communication
Submitted
01 sept. 2019
Accepted
01 oct. 2019
First published
01 oct. 2019

Phys. Chem. Chem. Phys., 2019,21, 22695-22699

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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