Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations
MetadataShow full item record
CitationMeng, 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.
AbstractWe 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.
Citable link to this pagehttp://nrs.harvard.edu/urn-3:HUL.InstRepos:41384023
- FAS Scholarly Articles