Monday, March 4, 2019
2:30PM - 2:42PM
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C22.00001: OpenAtom: massively-parallel simulations for molecular and electronic dynamics
Minjung Kim, Subhasish Mandal, Eric Mikida, Kavitha Chandrasekar, Qi Li, Eric Bohm, Nikhil Jain, Laxmikant Kale, Glenn Martyna, Sohrab Ismail-Beigi
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Monday, March 4, 2019
2:42PM - 2:54PM
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C22.00002: Automated Discovery of Chemical Mechanisms using Reactive Molecular Dynamics
James Koval, Ahmed Ismail
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Monday, March 4, 2019
2:54PM - 3:06PM
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C22.00003: MOLECULAR DYNAMICS SIMULATIONS OF AN ENTIRE HIV VIRION
Juan Perilla, Tyler Reddy
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Monday, March 4, 2019
3:06PM - 3:18PM
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C22.00004: Co-design in molecular dynamics for exascale
Sam Reeve, James Belak
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Monday, March 4, 2019
3:18PM - 3:30PM
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C22.00005: Extending the accuracy, size, and duration of atomistic simulations on exascale hardware
Danny Perez, Arthur F. Voter, Anders Niklasson, Christian Negre, Marc Cawkwell, Blas Pedro Uberuaga, Steven James Plimpton, Aidan Thompson, Mitchell A Wood, Mary Alice Cusentino, Brian Wirth, Li Yang
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Monday, March 4, 2019
3:30PM - 3:42PM
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C22.00006: Large-Scale Simulations of Protein Self-Assembly
Jens Glaser, Sharon Glotzer
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Monday, March 4, 2019
3:42PM - 4:18PM
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C22.00007: First-principles simulations of electronic excitations and real-time dynamics on high-performance super computers
Invited Speaker:
Andre Schleife
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Monday, March 4, 2019
4:18PM - 4:30PM
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C22.00008: Massively-parallel time-dependent density functional theory calculations for optical near-field excitations in silicon
Masashi Noda, Kenji Iida, Maiku Yamaguchi, Kazuya Ishimura, Takashi Yatsui, Katsuyuki Nobusada, Kazuhiro Yabana
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Monday, March 4, 2019
4:30PM - 4:42PM
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C22.00009: Combined Next-Generation Neutron Vibrational Spectroscopy and High-Accuracy Massively Parallel DFT Calculations Benchmark Electronic Descriptions of Complex Organic Molecular Systems
Anup Pandey, Ada Sedova, Luke Daemen, Yongqiang Cheng, Anibal J. Ramirez-Cuesta
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Monday, March 4, 2019
4:42PM - 4:54PM
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C22.00010: ExaAM: Additive manufacturing process modeling at the fidelity of the microstructure
James Belak, John turner
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Monday, March 4, 2019
4:54PM - 5:06PM
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C22.00011: Cross-scale atomistic simulations of crystal plasticity
Vasily Bulatov
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Monday, March 4, 2019
5:06PM - 5:18PM
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C22.00012: Beyond Petascale: HPC and Polymeric Materials Design
Monojoy Goswami
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Monday, March 4, 2019
5:18PM - 5:30PM
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C22.00013: Towards Exascale Quantum Transport Calculations
Wenchang Lu, Emil Briggs, Jerry Bernholc
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