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Trajectory Surface Hopping within Linear Response Time-Dependent Density-Functional Theory
Open accessAbstract
A fewest switches trajectory surface hopping algorithm based on linear response time-dependent density-functional theory is developed and implemented into the plane wave ab initio molecular dynamics package CPMD. A scheme to calculate nonadiabatic couplings using a multi determinantal approximation of the excited state wave function is introduced. The method is applied to the study of the photorelaxation of protonated formaldimine, a minimal model of the rhodopsin chromophore retinal. A good agreement of the structural and dynamic behavior is found with respect to state averaged multiconfiguration self consistent field based trajectory surface hopping.
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Citations
Cites
Density-Functional Theory for Time-Dependent Systems
Runge, E., & Gross, E. K. U. (1984) · Physical Review Letters · doi:10.1103/physrevlett.52.997 · Cited by 8,914
Cited by
Progress in Time-Dependent Density-Functional Theory
Casida, M. E., & Huix-Rotllant, M. (2012) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-032511-143803 · Cited by 937
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
Crespo-Otero, R., & Barbatti, M. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00577 · Cited by 733
Improta, R., Santoro, F., & Blancafort, L. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00444 · Cited by 499
Brunk, E., & Rothlisberger, U. (2015) · Chemical Reviews · doi:10.1021/cr500628b · Cited by 494
Self-citationZheng, Q., Chu, W., Zhao, C., Zhang, L., Guo, H., Wang, Y., Jiang, X., & Zhao, J. (2019) · WIREs Computational Molecular Science · doi:10.1002/wcms.1411 · Cited by 452
Metadata
- Authors
- Tapavicza, E., Tavernelli, I., & Rothlisberger, U.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2007-01-08
- Volume
- 98
- Issue
- 2
- Pages
- 023001-023001
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2146303374
- Cited by
- 370
- References
- 1
- FWCI
- 9.98
- Type
- journal article
- Language
- en
- Open access
- green
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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