Thursday, March 13, 2008
11:15AM - 11:27AM
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V13.00001: Dielectric Properties of Ice and Liquid Water from First Principle Calculations
Deyu Lu
, Francois Gygi
, Giulia Galli
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Thursday, March 13, 2008
11:27AM - 11:39AM
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V13.00002: Strong hybridization of Frenkel excitons in Mott insulators: a novel Wannier function perspective*
Chi-Cheng Lee
, H. C. Hsueh
, Wei Ku
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Thursday, March 13, 2008
11:39AM - 11:51AM
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V13.00003: Propagation of strongly bound Frenkel excitons in LiF: An effective two-particle kinematic approach of super-atom in ab initio Wannier basis
Chen-Lin Yeh
, Hung-Chung Hsueh
, Wei Ku
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Thursday, March 13, 2008
11:51AM - 12:03PM
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V13.00004: Ab-initio Total Energy Calculation for Full-potential Multiple Scattering Theory Methods
Yang Wang
, Aurelian Rusanu
, Malcolm Stocks
, Don Nicholson
, Markus Eisenbach
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Thursday, March 13, 2008
12:03PM - 12:15PM
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V13.00005: A quantum chemistry roadmap towards highly accurate adsorption energies at ionic surfaces
Bo Li
, Angelos Michaelides
, Matthias Scheffler
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Thursday, March 13, 2008
12:15PM - 12:27PM
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V13.00006: Surface energies of semiconductors by the energy density method
Min Yu
, Richard M. Martin
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Thursday, March 13, 2008
12:27PM - 1:03PM
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V13.00007: Electron-phonon interaction using Wannier functions: from single-layer graphene to cuprate superconductors
Invited Speaker:
Feliciano Giustino
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Thursday, March 13, 2008
1:03PM - 1:15PM
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V13.00008: Ensemble density functional theory, the atom-in-molecule problem, and reactive charge transfer
Susan Atlas
, Steven Valone
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Thursday, March 13, 2008
1:15PM - 1:27PM
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V13.00009: Correction of Finite Size Errors in Many-body Electronic Structure Calculations
Hendra Kwee
, Shiwei Zhang
, Henry Krakauer
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Thursday, March 13, 2008
1:27PM - 1:39PM
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V13.00010: Embedding quantum-mechanics in an interatomic potential simulation using local energies
Noam Bernstein
, Gabor Csanyi
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Thursday, March 13, 2008
1:39PM - 1:51PM
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V13.00011: The search for minimum-energy atomic configurations on a lattice: Lamarckian twist on Darwinian Evolution
Mayeul d'Avezac
, Alex Zunger
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Thursday, March 13, 2008
1:51PM - 2:03PM
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V13.00012: Using genetic algorithms to find from first-principles the minimum-energy crystal structure starting from random cell vectors and random atomic positions.
G. Trimarchi
, M. D'Avezac
, Alex Zunger
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Thursday, March 13, 2008
2:03PM - 2:15PM
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V13.00013: From grand-canonical density functional theory towards rational compound design
Anatole von Lilienfeld
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