Wednesday, March 16, 2016
11:15AM - 11:51AM
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L31.00001: Fast RPA and GW calculations: cubic system size scaling
Invited Speaker:
Georg Kresse
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Wednesday, March 16, 2016
11:51AM - 12:03PM
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L31.00002: Influence of {\it xc} functional on thermal-elastic properties of Ceria: A DFT-based Debye-Gr{\"u}neisen model approach
Ji-Hwan Lee, Youngjoo Tak, Taehun Lee, Aloysius Soon
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Wednesday, March 16, 2016
12:03PM - 12:15PM
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L31.00003: Catalytic Effects of Oxide Surfaces on Diels-Alder Cycloaddition between Furan and Methyl Acrylate: A DFT Study.
Taha Salavati-fard, Glen Jenness, Stavros Caratzoulas, Douglas Doren
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Wednesday, March 16, 2016
12:15PM - 12:27PM
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L31.00004: Role of Exchange and Correlation in Predicting Structures and Properties of Fluoride Materials
Nenian Charles, James Rondinelli
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Wednesday, March 16, 2016
12:27PM - 12:39PM
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L31.00005: Bond Breaking in Epoxy Systems: A Combined QM/MM Approach
Stephen Barr, Gary Kedziora, Allison Ecker, James Moller, Rajiv Berry, Tim Breitzman
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Wednesday, March 16, 2016
12:39PM - 1:15PM
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L31.00006: Bayesian Error Estimation Functionals
Invited Speaker:
Karsten W. Jacobsen
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Wednesday, March 16, 2016
1:15PM - 1:27PM
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L31.00007: Joint Density Functional Theory for the electrode/electrolyte interface: Benchmarking liquid structure with experiment and {\it ab initio} molecular dynamics
Kendra Letchworth-Weaver, Christine Umbright, Maria Chan, Paul Fenter, T. A. Arias
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Wednesday, March 16, 2016
1:27PM - 1:39PM
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L31.00008: Role of Van der Waals interactions in determining the structure of liquid tellurides
Matthieu Micoulaut, Hugo Flores-Ruiz, Vanessa Coulet, Andrea Piarristeguy, Mark Johnson, Gabriel Cuello, Annie Pradel
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Wednesday, March 16, 2016
1:39PM - 1:51PM
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L31.00009: Ti $\alpha - \omega$ phase transformation and metastable structure, revealed by the solid-state nudged elastic band method
Nikolai Zarkevich, Duane D. Johnson$^{2,}$
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Wednesday, March 16, 2016
1:51PM - 2:03PM
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L31.00010: The effect of the pair correlation function on dynamic density functional theory
Stephen J. Tate, Benjamin D. Goddard, Grigorios A. Pavliotis, Serafim Kalliadasis
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Wednesday, March 16, 2016
2:03PM - 2:15PM
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L31.00011: Understanding the spurious DFT fractional charge in the electrochemical double layer
Leanne Chen, Michal Bajdich, Alan Luntz, Karen Chan, Jens Norskov
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