Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 129, Issue 5, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2960628
Keywords
-
Ask authors/readers for more resources
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. (C) 2008 American Institute of Physics.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available