Monday, March 13, 2017
8:00AM - 8:12AM
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A7.00001: ALCF Data Science Program: Productive Data-centric Supercomputing
Nichols Romero, Venkatram Vishwanath
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Monday, March 13, 2017
8:12AM - 8:24AM
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A7.00002: BEAM: An HPC Pipeline for Nanoscale Materials Analysis and Neutron Data Modeling
Eric Lingerfelt, Eirik Endeve, Yawei Hui, Chris Smith, Suhas Somnath, Nathan Grodowitz, Jose Borreguero, Feng Bao, Jennifer Niedziela, Dipanshu Bansal, Olivier Delaire, Richard Archibald, Alex Belianinov, Mallikarjun Shankar, Stephen Jesse
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Monday, March 13, 2017
8:24AM - 8:36AM
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A7.00003: Extending Strong Scaling of Quantum Monte Carlo to the Exascale
Luke Shulenburger, Andrew Baczewski, Ye Luo, Nichols Romero, Paul Kent
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Monday, March 13, 2017
8:36AM - 9:12AM
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A7.00004: Here and now: the intersection of computational science, quantum-mechanical simulations, and materials science.
Invited Speaker:
Nicola Marzari
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Monday, March 13, 2017
9:12AM - 9:24AM
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A7.00005: Parameters Free Computational Characterization of Defects in Transition Metal Oxides with Diffusion Quantum Monte Carlo
Juan A. Santana, Jaron T. Krogel, Paul R. Kent, Fernando Reboredo
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Monday, March 13, 2017
9:24AM - 9:36AM
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A7.00006: High-efficiency wavefunction updates for large scale Quantum Monte Carlo
Paul Kent, Tyler McDaniel, Ying Wai Li, Ed D'Azevedo
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Monday, March 13, 2017
9:36AM - 9:48AM
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A7.00007: OWL: A scalable Monte Carlo simulation suite for finite-temperature study of materials
Ying Wai Li, Simuck F. Yuk, Valentino R. Cooper, Markus Eisenbach, Khorgolkhuu Odbadrakh
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Monday, March 13, 2017
9:48AM - 10:00AM
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A7.00008: Real-time electron dynamics for massively parallel excited-state simulations
Xavier Andrade
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Monday, March 13, 2017
10:00AM - 10:12AM
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A7.00009: Massively Parallel Real-Time TDDFT Simulations of Electronic Stopping Processes
Dillon Yost, Cheng-Wei Lee, Erik Draeger, Alfredo Correa, Andre Schleife, Yosuke Kanai
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Monday, March 13, 2017
10:12AM - 10:24AM
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A7.00010: Toward Petascale Biologically Plausible Neural Networks
Lyle Long
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Monday, March 13, 2017
10:24AM - 10:36AM
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A7.00011: Machine learning properties of materials and molecules with entropy-regularized kernels
Michele Ceriotti, Albert Bartók, Gábor Csányi, Sandip De
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Monday, March 13, 2017
10:36AM - 10:48AM
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A7.00012: Improving the network efficiency of the two particle parquet algorithm
Samuel Kellar, Bibek Wagle, Ka-Ming Tam, Hartmut Kaiser, Juana Moreno, Mark Jarrell
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Monday, March 13, 2017
10:48AM - 11:00AM
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A7.00013: Computational studies of the 2D self-assembly of bacterial microcompartment shell proteins
Jyoti Mahalik, Kirsten Brown, Xiaolin Cheng, Miguel Fuentes-Cabrera
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