Monday, March 5, 2018
2:30PM - 3:06PM
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C02.00001: Finite Temperature Phase Diagrams by Nested Sampling
Invited Speaker:
Michael Payne
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Monday, March 5, 2018
3:06PM - 3:18PM
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C02.00002: Rocksalt or cesium chloride? Investigating the relative stability of the cesium halide structures with Random Phase Approximation based methods
Niraj Nepal, Jefferson Bates, Adrienn Ruzsinszky
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Monday, March 5, 2018
3:18PM - 3:30PM
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C02.00003: Understanding the role of image charges in mean field theories of ionic solutions.
Francisco Solis
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Monday, March 5, 2018
3:30PM - 3:42PM
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C02.00004: Deorbitalization of meta-GGA exchange correlation functionals
Daniel Mejia-Rodriguez, Sam Trickey
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Monday, March 5, 2018
3:42PM - 3:54PM
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C02.00005: The general-purpose SCAN meta-GGA for ferroelectric materials
Yubo Zhang, Jianwei Sun, John Perdew, Xifan Wu
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Monday, March 5, 2018
3:54PM - 4:30PM
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C02.00006: Liquid drops on surfaces: using density functional theory to calculate the binding potential and drop profiles and comparing with results from mesoscopic modelling
Invited Speaker:
Andrew Archer
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Monday, March 5, 2018
4:30PM - 4:42PM
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C02.00007: Accurate Parametrization of the Non-Interacting Kinetic Energy of the Thermal Uniform Gas
Kevin Yang, Kieron Burke
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Monday, March 5, 2018
4:42PM - 4:54PM
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C02.00008: Trivial Crossing Problem in FSSH: dissection of different methods on a weakly coupled spirobifluorene
Parmeet Nijjar, Tammie Nelson, Sebastian Fernandez Alberti, Sergei Tretiak, Oleg Prezhdo
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Monday, March 5, 2018
4:54PM - 5:06PM
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C02.00009: Non-Adiabatic Dynamics in Single-Electron Tunneling Devices with Time-Dependent Density Functional Theory
Niklas Dittmann, Janine Splettstoesser, Nicole Helbig
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Monday, March 5, 2018
5:06PM - 5:18PM
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C02.00010: Reliable prediction of the reaction barrier height with HF-DFT
Suhwan Song, Eunji Sim, Kieron Burke
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Monday, March 5, 2018
5:18PM - 5:30PM
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C02.00011: Why Do Hybrid Density Functionals and Meta-GGAs Improve the Band Gaps of Solids in Generalized Kohn-Sham Theory?
John Perdew
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