Wednesday, March 7, 2018
2:30PM - 3:06PM
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P02.00001: Efficient molecular density functional theory using generalized spherical harmonics expansions
Invited Speaker:
Daniel Borgis
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Wednesday, March 7, 2018
3:06PM - 3:18PM
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P02.00002: ABSTRACT WITHDRAWN
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Wednesday, March 7, 2018
3:18PM - 3:30PM
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P02.00003: Connecting Quantum and Classical DFT
Dennis Perchak, Kieron Burke
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Wednesday, March 7, 2018
3:30PM - 3:42PM
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P02.00004: Steps in the Exact Kohn-Sham Potential of Ensemble Density-functional Theory for Excited States and Their Relation to the Derivative Discontinuity
Matt Hodgson, Eli Kraisler, Mike Entwistle, Axel Schild, Eberhard K Gross
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Wednesday, March 7, 2018
3:42PM - 3:54PM
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P02.00005: Time-Dependent Multi-Component Density Functional Theory for Coupled Electron-Positron-Nuclear Dynamics
Yasumitsu Suzuki, Satoshi Hagiwara, Kazuyuki Watanabe
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Wednesday, March 7, 2018
3:54PM - 4:06PM
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P02.00006: Validating Molecular Dynamics and Joint DFT Predictions of Interfacial Water Using X-Ray Reflectivity
Kendra Letchworth-Weaver, Katherine Harmon, Alex Gaiduk, Federico Gilberti, Francois Gygi, Maria Chan, Giulia Galli, Paul Fenter
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Wednesday, March 7, 2018
4:06PM - 4:42PM
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P02.00007: DFT-based embedding theories: Wavefunction-embedding, dynamics, excited states, and applications
Invited Speaker:
Thomas Miller
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Wednesday, March 7, 2018
4:42PM - 4:54PM
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P02.00008: Applying Exact Conditions to Machine Learned Density Functionals
Jacob Hollingsworth, Li Li, Kieron Burke
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Wednesday, March 7, 2018
4:54PM - 5:06PM
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P02.00009: Generating Generalized K-point Grids on the fly
Wiley Morgan, Parker Hamilton, John Christensen, Rod Forcade, Gus Hart
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Wednesday, March 7, 2018
5:06PM - 5:18PM
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P02.00010: Inclusion of the ionic zero-point motion in the density functional theory-beyond the Born-Oppenheimer approximation
Efstratios Manousakis, Grigory Kolesov, Efthimios Kaxiras
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Wednesday, March 7, 2018
5:18PM - 5:30PM
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P02.00011: Utilizing Advanced Kinetic Energy Density Based Ingredients for Novel Local Hybrid Mixing Functions
James Furness, Jianwei Sun
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