Methodology for charge excitations
Recent Publications in Photoexcitations and charge dynamics
2015
Kolesov G, Vinichenko D, Tritsaris G, Friend C, Kaxiras E. Anatomy of the Photochemical Reaction: Excited-State Dynamics Reveals the C−H Acidity Mechanism of Methoxy Photo-oxidation on Titania. Journal of Physical Chemistry Letters. 2015;6:1624–1627.
Kolesov G, Vinichenko D, Tritsaris G, Friend C, Kaxiras E. Anatomy of the Photochemical Reaction: Excited-State Dynamics Reveals the C−H Acidity Mechanism of Methoxy Photo-oxidation on Titania. Journal of Physical Chemistry Letters. 2015;6:1624–1627.
2014
Tritsaris G, Malone B, Kaxiras E. Structural stability and electronic properties of low-index surfaces of SnS. Journal of Applied Physics. 2014;115:173702.
Tritsaris G, Malone B, Kaxiras E. Structural stability and electronic properties of low-index surfaces of SnS. Journal of Applied Physics. 2014;115:173702.
Tritsaris G, Vinichenko D, Kolesov G, Friend C, Kaxiras E. Dynamics of the Photogenerated Hole at the Rutile TiO2(110)/Water Interface: A Nonadiabatic Simulation Study. Journal of Physical Chemistry C . 2014;118:27393–27401.
Tritsaris G, Vinichenko D, Kolesov G, Friend C, Kaxiras E. Dynamics of the Photogenerated Hole at the Rutile TiO2(110)/Water Interface: A Nonadiabatic Simulation Study. Journal of Physical Chemistry C . 2014;118:27393–27401.
We have developed a method based on Time-Dependent Density Functional Theory (TD-DFT) to calculate excitations in solids due to light absorption. This methodology is built on top of the SIESTA method for doing ab-initio DFT calculations with a localized orbital basis. It is capable of handling system containing of order 1,000 atoms and evolving the time-dependent Schroedinger equations for coupled electron-ion dynamics, for time scales of several hundred femtoseconds. This method allows us to study interesting phenomena related to light excitations, by revealing the mechanisms of charge carrier dynamics to elucidate the structural and chemical features that strongly affect such processes.