Optical Response of Molecules and Clusters: Theory
ORAL · D25 ·
Presentations
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{\it Ab initio} calculations for the photoelectron spectra of transition metal clusters
ORAL
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Authors
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Shen Li
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Manuel Alemany
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James R. Chelikowsky
- University of Minnesota
- University of Minnesota, and University of Texas, Austin
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First-Principles Simulation of a Light Harvesting Molecular Triad
ORAL
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Authors
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Tunna Baruah
- Naval Research Laboratory
- Code 6392, Naval Research Laboratory, Washington DC
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Mark Pederson
- Naval Research Laboratory
- Naval Research Laboratory, Washington, DC 20375
- Code 6392, Naval Research Laboratory, Washington DC
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Efficient calculation of optical linear response of large silicon clusters.
ORAL
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Authors
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Gefei Chang
- University of Illinois at Urbana-Champaign
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Yia-Chung Chang
- University of Illinois at Urbana-Champaign
- Dept. of Physics, U. Illinois at Urbana-Champaign
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Theoretical Confirmation of the Experimental Raman Spectra of the Diamondoid Molecule: Cyclohexamantane (C$_{26}$H$_{30}$)
ORAL
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Authors
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Steven L. Richardson
- Howard University, Washington, DC 20059
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Tunna Baruah
- Naval Research Laboratory
- Code 6392, Naval Research Laboratory, Washington DC
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Michael J. Mehl
- Naval Research Laboratory
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Mark Pederson
- Naval Research Laboratory
- Naval Research Laboratory, Washington, DC 20375
- Code 6392, Naval Research Laboratory, Washington DC
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Calculated Properties of B$_{10}$C$_2$ Clusters
ORAL
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Authors
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L. L. Boyer
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Kyungwha Park
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M. R. Pederson
- Naval Research Laboratory, Washington DC 20375
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W. N. Mei
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R. F. Sabirianov
- Department of Physics, University of Nebraska, Omaha, NE 68182
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Xiao Cheng Zeng
- Department of Chemistry, University of Nebraska, Linclon, NE 68588
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Luis G. Rosa
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S. Balaz
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P. A. Dowben
- Department of Physics, University of Nebraska, Lincoln, NE 68588
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QMC calculations of the opitical gaps of Ge Nanoclusters using CPPs
ORAL
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Authors
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Jordan Vincent
- Physics Dept. at UIUC
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Jeongnim Kim
- NCSA/MCC at UIUC
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Richard Martin
- University of Illinois at Urbana-Champaign
- Department of Physics, Univeristy of Illinois at Urbana-Champaign
- Physics Dept. at UIUC
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QMC Calculation of the Electronic Correlations in a Fullerene Molecule
ORAL
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Authors
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Fei Lin
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Jurij Smakov
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Erik Sorensen
- McMaster University
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Catherine Kallin
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John Berlinsky
- Department of Physics and Astronomy, McMaster University, Hamilton, Ontario, Canada L8S 4M1.
- McMaster University, Hamilton, Ontario, Canada
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First Principles Calculations of the Optical Properties of Hydrogen Terminated Carbon Nanoparticles
ORAL
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Authors
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Andrew Williamson
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Giulia Galli
- University of California, Lawrence Livermore National Lab
- Lawrence Livermore National Laboratory
- Lawrence Livermore National Lab
- Lawrence Livermore National Lab.
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Neil Drummond
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Richard Needs
- TCM Group, Cavendish Laboratory, University of Cambridge
- TCM Group, Cavendish Laboratory, Cambridge, UK
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First-principles calculation of optical excitations in azobenzene (C$_{12}$H$_{10}$N$_2$)
ORAL
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Authors
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Murilo L. Tiago
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James R. Chelikowsky
- University of Minnesota
- University of Minnesota, and University of Texas, Austin
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Properties of Nitrogen-doped nanodiamond probed by first-principles.
ORAL
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Authors
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Jean-Yves Raty
- University of Liege
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Giulia Galli
- University of California, Lawrence Livermore National Lab
- Lawrence Livermore National Laboratory
- Lawrence Livermore National Lab
- Lawrence Livermore National Lab.
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Theory of dielectric properties of composites based on metallic nano-particles: Kohn’s Theorem approach.
ORAL
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Authors
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K. Kempa
- Boston College, Chestnut Hill, MA 02467
- Boston College
- Megawave
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Electronic properties of water
ORAL
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Authors
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David Prendergast
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Jeffrey Grossman
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Giulia Galli
- Lawrence Livermore National Laboratory
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Ab-initio simulation of Heme using GGA+U: a step toward accurate spin-state energetics
ORAL
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Authors
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Damian Scherlis
- Materials Science and Engineering, MIT
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Matteo Cococcioni
- Materials Science and Engineering, MIT
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P. H.-L. Sit
- Physics, MIT
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Nicola Marzari
- Department of Materials Science and Engineering, MIT
- DMSE, MIT, Cambridge, MA 02139
- Department of Materials Science and Engineering, Massachusetts Institute of Technology
- DMSE-MIT
- Department of Materials Science and Engineering and Institute for Soldier Nanotechnologies, Massachusetts Institute of Technology
- DMSE and ISN Massachusetts Institute of Technology
- Materials Science and Engineering, MIT
- Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139
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Bone mineral: first principles study of carbonate substitutions in hydroxyapatite
ORAL
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Authors
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Roope Astala
- Department of Physics, Queen's University, Canada
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Malcolm J. Stott
- Department of Physics, Queen's University, Canada
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Comparative Studies of the Energetic and Properties of gamma-GeSi2N4 and gamma-SiGe2N4 in the Spinel Structure
ORAL
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Authors
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Hongzhi Yao
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Lizhi Ouyang
- University of Missouri-Kansas City
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Wai-Yim Ching
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