Monday, March 4, 2019
8:00AM - 8:12AM
|
|
A22.00001: Performance of Open-Source Real-Space Multigrid DFT Code on Pre-Exascale Architecture
Emil Briggs, Wenchang Lu, Jerry Bernholc
|
Monday, March 4, 2019
8:12AM - 8:24AM
|
|
A22.00002: Full-potential LSMS method for ab initio electronic structure calculations at large scale
Yang Wang, Xianglin Liu, Markus Eisenbach, George Malcolm Stocks
|
Monday, March 4, 2019
8:24AM - 8:36AM
|
|
A22.00003: Application of full-potential LSMS method in high entropy alloys
Xianglin Liu, Yang Wang, Markus Eisenbach, George Malcolm Stocks
|
Monday, March 4, 2019
8:36AM - 8:48AM
|
|
A22.00004: Opportunities for exascale in the characterization of uranium materials
Ashley Shields, Andrew Miskowiec, Jennifer Niedziela, Marie C Kirkegaard, Roger Kapsimalis, Brian Anderson
|
Monday, March 4, 2019
8:48AM - 9:00AM
|
|
A22.00005: Moving the Effective Fragment Molecular Orbital method towards exascale
Anastasia Gunina, Mark S Gordon
|
Monday, March 4, 2019
9:00AM - 9:12AM
|
|
A22.00006: Recent Advances in PARSEC for Performing Large-scale Electronic Structure Calculations in Real Space
Kai-Hsin Liou, James Chelikowsky, Chao Yang
|
Monday, March 4, 2019
9:12AM - 9:48AM
|
|
A22.00007: Towards Paradigm Shifts in Electronic Structure Calculation for Large Systems: Wavelets, Fragments and Advanced Treatments of Excited States
Invited Speaker:
Laura Ratcliff
|
Monday, March 4, 2019
9:48AM - 10:00AM
|
|
A22.00008: Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers
Thierry DEUTSCH, Luigi Genovese, Laura Ratcliff
|
Monday, March 4, 2019
10:00AM - 10:12AM
|
|
A22.00009: Attacking the Strong and Weak Scaling Limits in Linear Scaling Hybrid Density Functional Theory
Robert Distasio, Hsin-Yu Ko, Junteng Jia, Biswajit Santra, Zachary Sparrow, Alvaro Vazquez-Mayagoitia, Xifan Wu, Roberto Car
|
Monday, March 4, 2019
10:12AM - 10:24AM
|
|
A22.00010: Large-Scale Benchmark of Electronic Structure Solvers with the ELSI Infrastructure
Victor Yu, William Dawson, Alberto Garcia, Ville Havu, Ben Hourahine, William P Huhn, Mathias Jacquelin, Weile Jia, Murat Keceli, Raul Laasner, Yingzhou Li, Lin Lin, Jianfeng Lu, Jose Roman, Alvaro Vazquez-Mayagoitia, Chao Yang, Volker Blum
|
Monday, March 4, 2019
10:24AM - 10:36AM
|
|
A22.00011: Enabling Large-Scale Isobaric-Isothermal Hybrid Density Functional Theory Simulations in the Condensed Phase
Hsin-Yu Ko, Robert Distasio, Biswajit Santra, Roberto Car
|
Monday, March 4, 2019
10:36AM - 10:48AM
|
|
A22.00012: NWChemEx: Tackling Chemical, Materials, and Biochemical Challenges in the Exascale Era
Wibe A De Jong, Kristopher W. Keipert, Raymond A. Bair, Ryan Richard, Jeffrey S. Boschen, Theresa L. Windus, Robert J Harrison, Thomas Dunning
|
Monday, March 4, 2019
10:48AM - 11:00AM
|
|
A22.00013: Fast Heat-Bath Configuration Interaction
Junhao Li, Matthew Otten, Adam Holmes, Sandeep Sharma, Cyrus Jehangir Umrigar
|
