Density Functional Theory Half-Electron Self-Energy Correction for Fast and Accurate Nonadiabatic Molecular Dynamics-Reference-Cited by-同舟云学术

Density Functional Theory Half-Electron Self-Energy Correction for Fast and Accurate Nonadiabatic Molecular Dynamics

Published:2021-11-03 Issue:44 Volume:12 Page:10886-10892
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Zhu Yonghao¹,Long Run¹^ORCID

Affiliation:

1. College of Chemistry, Key Laboratory of Theoretical & Computational Photochemistry of Ministry of Education, Beijing Normal University, Beijing 100875, People’s Republic of China

Funder

Natural Science Foundation of Beijing Municipality

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.1c03077

Reference72 articles.

1. Photovoltaic effect in few-layer black phosphorus PN junctions defined by local electrostatic gating

2. Rediscovering black phosphorus as an anisotropic layered material for optoelectronics and electronics

3. Z-Scheme Photocatalytic Water Splitting on a 2D Heterostructure of Black Phosphorus/Bismuth Vanadate Using Visible Light

4. Molecular dynamics with electronic transitions

5. Mixed quantum-classical equilibrium

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