The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations
Open accessAbstract
We present a method suitable for large-scale accurate simulations of excited state dynamics within the framework of time-dependent density functional theory (DFT). This is achieved by employing a local atomic basis-set representation and real-time propagation of excited state wave functions. We implement the method within SIESTA, a standard ground-state DFT package with local atomic basis, and demonstrate its potential for realistic and accurate excited state dynamics simulations using small and medium-sized molecules as examples (H2, CO, O3, and indolequinone). The method can be readily applied to problems involving nanostructures and large biomolecules.
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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
Ben-Nun, M., & Martı́nez, T. J. (1998) · The Journal of Chemical Physics · doi:10.1063/1.476142 · Cited by 399
Cited by
Zheng, 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
- Meng, S., & Kaxiras, E.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2008-08-05
- Volume
- 129
- Issue
- 5
- Pages
- 054110-054110
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2080849864
- Cited by
- 236
- References
- 2
- FWCI
- 2.71
- Type
- journal article
- Language
- en
- Open access
- green
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- Meng, S., & Kaxiras, E. (2008). Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations. The Journal of Chemical Physics. https://doi.org/10.1063/1.2960628
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