Wednesday, March 17, 2010
2:30PM - 2:42PM
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T23.00001: Particle Number and Probability Density Functional Theory, and A-representability
Viraht Sahni
, Xiaoyin Pan
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Wednesday, March 17, 2010
2:42PM - 2:54PM
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T23.00002: Improved Constraint-based GGA Functionals in Extended Systems and Molecules
Sam Trickey
, A. Vela
, Juan Pacheco Kato
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Wednesday, March 17, 2010
2:54PM - 3:06PM
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T23.00003: The role of vdW interactions for the cohesive properties of the coinage metals
Lorenz Romaner
, Matthias Scheffler
, Claudia Ambrosch-Draxl
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Wednesday, March 17, 2010
3:06PM - 3:18PM
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T23.00004: Efficient band gap estimation for solids from DFT
Maria Chan
, Gerbrand Ceder
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Wednesday, March 17, 2010
3:18PM - 3:30PM
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T23.00005: A Scalable Implementation of Van der Waals Density Functionals
Jun Wu
, Francois Gygi
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Wednesday, March 17, 2010
3:30PM - 3:42PM
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T23.00006: Total energy performance of non-Koopmans functionals
Andrea Ferretti
, Ismaila Dabo
, Yanli Li
, Matteo Cococcioni
, Nicola Marzari
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Wednesday, March 17, 2010
3:42PM - 3:54PM
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T23.00007: Universal extension to the Becke-Johnson exchange potential
Esa Rasanen
, Stefano Pittalis
, Cesar Proetto
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Wednesday, March 17, 2010
3:54PM - 4:06PM
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T23.00008: Self-interaction-free nonlocal correlation energy functional associated with a Jastrow function
Naoto Umezawa
, Brian Austin
, William A. Lester, Jr
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Wednesday, March 17, 2010
4:06PM - 4:18PM
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T23.00009: New expressions for the correlation energy functional within the GW-RPA approximation
Sohrab Ismail-Beigi
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Wednesday, March 17, 2010
4:18PM - 4:30PM
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T23.00010: Extended LDA+U+V approach for covalent systems
Matteo Cococcioni
, Vivaldo Leiria Campo
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Wednesday, March 17, 2010
4:30PM - 4:42PM
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T23.00011: Locating Low-Energy Solutions within DFT+U
Bryce Meredig
, Alexander Thompson
, Chris Wolverton
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Wednesday, March 17, 2010
4:42PM - 4:54PM
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T23.00012: Defect levels of the O vacancy in ZnO in DFT, hybrid-DFT, and GW
Stephan Lany
, Alex Zunger
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Wednesday, March 17, 2010
4:54PM - 5:06PM
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T23.00013: Periodic image errors in the electronic hyperpolarizabilities
Y. Takimoto
, M. Otani
, O. Sugino
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Wednesday, March 17, 2010
5:06PM - 5:18PM
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T23.00014: Hybrid Density Functional Calculations of Redox Potentials of Transition Metal Compounds
Rickard Armiento
, Vincent Chevrier
, Shyue Ping Ong
, Gerbrand Ceder
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Wednesday, March 17, 2010
5:18PM - 5:30PM
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T23.00015: Water splitting for energy storage: first principles insights into the reaction mechanism of Ru-based homogeneous catalysts
Simone Piccinin
, Stefano Fabris
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Wednesday, March 17, 2010
5:30PM - 5:42PM
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T23.00016: Continuum mechanics for quantum many-body systems
Giovanni Vignale
, Jianmin Tao
, Xianlong Gao
, Ilya Tokatly
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