Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems

The ultrafast dynamics of photoexcited charge carriers in condensed matter systems play an important role in optoelectronics and solar energy conversion. Yet it is challenging to understand such multidimensional dynamics at the atomic scale. Combining the real‐time time‐dependent density functional...

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Bibliographic Details
Published in:	Wiley interdisciplinary reviews. Computational molecular science Vol. 9; no. 6; pp. e1411 - n/a
Main Authors:	Zheng, Qijing, Chu, Weibin, Zhao, Chuanyu, Zhang, Lili, Guo, Hongli, Wang, Yanan, Jiang, Xiang, Zhao, Jin
Format:	Journal Article
Language:	English
Published:	Hoboken, USA Wiley Periodicals, Inc 01.11.2019 Wiley Subscription Services, Inc
Subjects:	Charge transfer Computer applications Computer simulation Condensed matter physics Coupling (molecular) Current carriers Defects Density functional theory Dynamics Electronic structure Energy conversion excited carrier dynamics Hefei‐NAMD Investigations Materials science Materials technology Mechanics Methods Molecular dynamics Molecular structure Momentum nonadiabatic molecular dynamics Optoelectronics real‐time time‐dependent density functional theory Recombination Solar energy Solar energy conversion Spin dynamics Statistical mechanics Switches Time dependence
ISSN:	1759-0876, 1759-0884
Online Access:	Get full text
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