# Methodology for charge excitations ## expand\_more ## Recent Publications in Photoexcitations and charge dynamics Download 3 citations download- [BibTeX](/bibcite/export?pager_style=no_pager&number_of_items=3&sort_field=bibcite_year--desc&taxonomy_filters%5Bfield_hwp_c_topic%5D%5B0%5D%5Btarget_id%5D=14441&&&format=bibtex) - [EndNote X3 XML](/bibcite/export?pager_style=no_pager&number_of_items=3&sort_field=bibcite_year--desc&taxonomy_filters%5Bfield_hwp_c_topic%5D%5B0%5D%5Btarget_id%5D=14441&&&format=endnote8) - [EndNote 7 XML](/bibcite/export?pager_style=no_pager&number_of_items=3&sort_field=bibcite_year--desc&taxonomy_filters%5Bfield_hwp_c_topic%5D%5B0%5D%5Btarget_id%5D=14441&&&format=endnote7) - [Endnote tagged](/bibcite/export?pager_style=no_pager&number_of_items=3&sort_field=bibcite_year--desc&taxonomy_filters%5Bfield_hwp_c_topic%5D%5B0%5D%5Btarget_id%5D=14441&&&format=tagged) - [Marc](/bibcite/export?pager_style=no_pager&number_of_items=3&sort_field=bibcite_year--desc&taxonomy_filters%5Bfield_hwp_c_topic%5D%5B0%5D%5Btarget_id%5D=14441&&&format=marc) - [PubMedId](/bibcite/export?pager_style=no_pager&number_of_items=3&sort_field=bibcite_year--desc&taxonomy_filters%5Bfield_hwp_c_topic%5D%5B0%5D%5Btarget_id%5D=14441&&&format=pubmed_id) - [RIS](/bibcite/export?pager_style=no_pager&number_of_items=3&sort_field=bibcite_year--desc&taxonomy_filters%5Bfield_hwp_c_topic%5D%5B0%5D%5Btarget_id%5D=14441&&&format=ris) ### 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](/publications/anatomy-photochemical-reaction-excited-state-dynamics-reveals-c%E2%88%92h). 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](/publications/anatomy-photochemical-reaction-excited-state-dynamics-reveals-c%E2%88%92h). Journal of Physical Chemistry Letters. 2015;6:1624–1627. - add\_circle do\_not\_disturb\_on Abstract - [ picture\_as\_pdf2015\_jchemphys\_6\_1624-162...](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/2015_jchemphys_6_1624-1627_0.pdf) Light-driven chemical reactions on semiconductor surfaces have potential for addressing energy and pollution needs through efficient chemical synthesis; however, little is known about the time evolution of excited states that determine reaction pathways... - [ picture\_as\_pdf2015\_jchemphys\_6\_1624-162...](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/2015_jchemphys_6_1624-1627_0.pdf) ### 2014 Tritsaris G, Malone B, Kaxiras E. [Structural stability and electronic properties of low-index surfaces of SnS](/publications/structural-stability-and-electronic-properties-low-index-surfaces-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](/publications/structural-stability-and-electronic-properties-low-index-surfaces-sns). Journal of Applied Physics. 2014;115:173702. - add\_circle do\_not\_disturb\_on Abstract - [ picture\_as\_pdf2014\_jappphys\_115\_173702....](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/2014_jappphys_115_173702.pdf) Thin film photovoltaic cells are increasingly important for cost-effective solar energy harvesting. Layered SnS is a promising absorber material due to its high optical absorption in the visible and good doping characteristics. We use first-principles... - [ picture\_as\_pdf2014\_jappphys\_115\_173702....](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/2014_jappphys_115_173702.pdf) 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](/publications/dynamics-photogenerated-hole-rutile-tio2110water-interface). 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](/publications/dynamics-photogenerated-hole-rutile-tio2110water-interface). Journal of Physical Chemistry C . 2014;118:27393–27401. - add\_circle do\_not\_disturb\_on Abstract - [ picture\_as\_pdf2014\_jphyschemc\_118\_27393...](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/2014_jphyschemc_118_27393.pdf) Hydrogen production in photoelectrochemical cells constitutes an important avenue toward carbon-free fuel. The most convenient process for hydrogen production is the splitting of water molecules, which necessitates a catalytic reaction involving a... - [ picture\_as\_pdf2014\_jphyschemc\_118\_27393...](/sites/g/files/omnuum11321/files/efthimios_kaxiras/files/2014_jphyschemc_118_27393.pdf) 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.