Bulletin of the American Physical Society
APS March Meeting 2013
Volume 58, Number 1
Monday–Friday, March 18–22, 2013; Baltimore, Maryland
Session N9: Invited Session: Computational Spectroscopy
11:15 AM–2:15 PM,
Wednesday, March 20, 2013
Sponsoring Unit: DCOMP
Chair: Giulia Galli, University of California, Davis
Abstract ID: BAPS.2013.MAR.N9.2
Abstract: N9.00002 : Computational spectroscopy using many-body perturbation theory: Large scale calculations without virtual orbitals*
11:51 AM–12:27 PM
Preview Abstract Abstract
(University of California, Davis (USA) and Universit\'e de Lorraine$^*$, Nancy (France))
An accurate description of electronic excitations is essential to model and understand the properties of several materials of fundamental and technological interest. First principles, many-body techniques based on Green's functions are promising approaches that can provide an accurate description of excited state properties; however their applicability has long been hindered by their numerical complexity. In this talk we will summarize some recent methodological developments based on many-body perturbation theory for the efficient calculation of optical absorption spectra , photoemission spectra , and multiple exciton generation rates . Several applications to realistic materials will be presented, with emphasis on materials for solar energy applications; these include silicon nanowires and bulk tungsten oxide, that are promising photoelectrode materials in water splitting solar cells, molecules used in organic photovoltaics, and semiconductor nanoparticles with potential use in third generation photovoltaic cells based on multiple exciton generation. Work done in collaboration with Y. Ping, T. A. Pham, M. Voros, D. Lu, H.-V. Nguyen, S. Wippermann, A. Gali, G. T. Zimanyi, and G. Galli.\\[4pt] $^*$Present address\\[4pt]  D. Rocca, D. Lu,G. Galli, J. Chem. Phys. 133, 164109 (2010); D. Rocca, Y. Ping, R. Gebauer, G. Galli, Phys. Rev. B 85, 045116 (2012).\\[0pt]  H.-V. Nguyen, T.A. Pham, D. Rocca, G. Galli, Phys. Rev. B 85, 081101 (2012).\\[0pt]  M. Voros, D. Rocca, G. Galli, G.T. Zimanyi, A. Gali, submitted (2012).
*Work supported by NSF-CHE-0802907.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2013.MAR.N9.2
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