Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations.
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.
Meng
Sheng
S
Department of Physics and School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA. shmeng@deas.harvard.edu
Kaxiras
Efthimios
E