Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations
View/ Open
Author
Meng, Sheng
Kaxiras, Efthimios
Published Version
https://doi.org/10.1063/1.2960628Metadata
Show full item recordCitation
Meng, Sheng, and Efthimios Kaxiras. 2008. “Real-Time, Local Basis-Set Implementation of Time-Dependent Density Functional Theory for Excited State Dynamics Simulations.” The Journal of Chemical Physics 129 (5): 54110. https://doi.org/10.1063/1.2960628.Abstract
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 (H-2, CO, O-3, and indolequinone). The method can be readily applied to problems involving nanostructures and large biomolecules.Terms of Use
This article is made available under the terms and conditions applicable to Other Posted Material, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#LAACitable link to this page
http://nrs.harvard.edu/urn-3:HUL.InstRepos:41384023
Collections
- FAS Scholarly Articles [18179]
Contact administrator regarding this item (to report mistakes or request changes)