Building the Bridge to Exascale: Applications and Opportunities in Materials, Chemistry, and Biology I

Presentations

• Towards a Realistic Description of H₃O+ and OH- Transport through Confined Environments using Machine Learning and an Order-N Framework for Condensed-Phase Hybrid Density Functional Theory

  ORAL · Invited

  March 14, 2022, 12:30 PM – March 14, 2022, 1:06 PM

  Presenters

  • Robert A Distasio

    Cornell University

  Authors

  • Robert A Distasio

    Cornell University

  View abstract →

• Fueling a Data-Driven Machine Learning Model for H₃O⁺ and OH^- Transport through Confined Aqueous Environments: A High-Throughput Order-N Framework for Condensed-Phase Hybrid Density Functional Theory at Work

  ORAL

  March 14, 2022, 1:06 PM – March 14, 2022, 1:18 PM

  Presenters

  • Hsin-Yu Ko

    Cornell University

  Authors

  • Hsin-Yu Ko

    Cornell University

  • Marcos F Calegari Andrade

    Princeton University

  • Zachary M Sparrow

    Cornell University

  • Brian G Ernst

    Cornell University

  • Jalen A Harris

    Cornell University

  • Robert A Distasio

    Cornell University

  View abstract →

• Optimization and performance of RMG DFT-based electronic structure software on exascale architectures

  ORAL

  March 14, 2022, 1:18 PM – March 14, 2022, 1:30 PM

  Presenters

  • Emil Briggs

    North Carolina State University

  Authors

  • Emil Briggs

    North Carolina State University

  • Wenchang Lu

    North Carolina State University

  • Jerry Bernholc

    North Carolina State University

  View abstract →

• CPU-GPU optimization and performance of RMG linear-scaling module with optimally localized orbitals

  ORAL

  March 14, 2022, 1:30 PM – March 14, 2022, 1:42 PM

  Presenters

  • Wenchang Lu

    North Carolina State University

  Authors

  • Wenchang Lu

    North Carolina State University

  • Emil Briggs

    North Carolina State University

  • Jerry Bernholc

    North Carolina State University

  View abstract →

• Large-Scale Materials Science Codes Porting Strategies for Next Generation Exascale Architectures

  ORAL

  March 14, 2022, 1:42 PM – March 14, 2022, 1:54 PM

  Presenters

  • Mauro Del Ben

    Lawrence Berkeley National Laboratory

  Authors

  • Mauro Del Ben

    Lawrence Berkeley National Laboratory

  • Steven G Louie

    University of California at Berkeley, and Lawrence Berkeley National Laboratory, Physics Department, UC Berkeley and Lawrence Berkeley National Lab, University of California Berkeley, University of California, Berkeley, University of California at Berkeley; Lawrence Berkeley National Laboratory, University of California at Berkeley and Lawrence Berkeley National Laboratory, UC berkeley, University of California at Berkeley and Lawrence Berkeley National Lab, UC Berkeley & Lawrence Berkeley National Laboratory

  • Jack R Deslippe

    Lawrence Berkeley National Laboratory, LBNL

  View abstract →

• GPU-Acceleration of Large-Scale Full-Frequency GW Calculations

  ORAL

  March 14, 2022, 1:54 PM – March 14, 2022, 2:06 PM

  Presenters

  • Victor Yu

    Argonne National Laboratory

  Authors

  • Victor Yu

    Argonne National Laboratory

  • Marco Govoni

    Argonne National Laboratory

  View abstract →

• QMCPACK performance portability on NVIDIA and AMD GPUs

  ORAL

  March 14, 2022, 2:06 PM – March 14, 2022, 2:18 PM

  Presenters

  • Ye Luo

    Argonne National Laboratory

  Authors

  • Ye Luo

    Argonne National Laboratory

  • Peter Doak

    Oak Ridge National Laboratory

  • Paul Kent

    Oak Ridge National Lab, Oak Ridge National Laboratory

  View abstract →

• Using high accuracy many-body methods (QMC and sCI) to describe ground state and excited state properties of strongly correlated battery cathodes

  ORAL

  March 14, 2022, 2:18 PM – March 14, 2022, 2:30 PM

  Presenters

  • Anouar Benali

    Computational Science Division, Argonne National Laboratory, Computational Science Division, Argonne National Laboratory, Argonne, IL, United States, Argonne National Labratory, Argonne National Laboratory

  Authors

  • Anouar Benali

    Computational Science Division, Argonne National Laboratory, Computational Science Division, Argonne National Laboratory, Argonne, IL, United States, Argonne National Labratory, Argonne National Laboratory

  • kevin E gasperich

    Argonne National Laboratory

  • Tomas Rojas

    Department of Chemical Engineering, University of Illinois at Chicago, Chicago, Illinois 60608, United States, Argonne National Laboratory

  • Vijay R Singh

    Department of Chemical Engineering, University of Illinois at Chicago, Chicago, Illinois 60608, United States, Materials Science Division, ANL, Argonne, IL, USA, Department of Physics, University of Illinois at Chicago, Chicago, IL, 60607, Univ Illinois at Chicago & MSD, ANL, University of Illinois at Chicago, Chemical Engineering Department, University of Illinois at Chicago, Department of Chemical Engineering, University of Illinois at Chicago, Chicago, Illinois 60608, United States, Materials Science Division, Argonne National Laboratory, IL, USA

  • Pallab Barai

    Argonen National Laboratory

  • Anh T Ngo

    Department of Chemical Engineering, University of Illinois at Chicago, Chicago, Illinois 60608, United States, Materials Science Division, ANL, Argonne, IL, USA, Department of Chemical Engineering, University of Illinois at Chicago, Chicago, Illinois 60608, United States, Materials Science Division, Argonne National Laboratory, IL, USA, University of Illinois in Chicago

  • Hyeondeok Shin

    Argonne National Laboratory

  View abstract →

• Forces, stresses and related properties in solids by plane-wave auxiliary-field quantum Monte Carlo

  ORAL

  March 14, 2022, 2:30 PM – March 14, 2022, 2:42 PM

  Publication: [1] S. Zhang and H. Krakauer, Phys. Rev. Lett. 90, 136401 (2003); M. Suewattana, W. Purwanto, S. Zhang, H. Krakauer, and E. J. Walter, Phys. Rev. B 75, 245123 (2007)<br>[2] S. Zhang, J. Carlson, and J.E. Gubernatis, Phys. Rev. B 55, 7464 (1997); M. Motta and S. Zhang, J. Chem. Theory Comput. 13, 5367 (2017)<br>[3] S. Chen, M. Motta, F. Ma, and S. Zhang, Phys. Rev. B 103, 075138 (2021)<br>[4] J. Shee, S. Zhang, D.R. Reichman, and R.A. Friesner, J. Chem. Theory Comput. 13, 6, 2667 (2017)

  Presenters

  • Siyuan Chen

    William & Mary

  Authors

  • Siyuan Chen

    William & Mary

  • Fengjie Ma

    Beijing Normal University

  • Shiwei Zhang

    Simons Foundation

  View abstract →

• Ab initio Calculations in Atoms, Molecules, and Solids, Treating Spin-Orbit Coupling and Electron Interaction on Equal Footing

  ORAL

  March 14, 2022, 2:42 PM – March 14, 2022, 2:54 PM

  Publication: Brandon Eskridge, Henry Krakauer, Hao Shi, and Shiwei Zhang. Ab initio Calculations in Atoms, Molecules, and Solids, Treating Spin-Orbit Coupling and Electron Interaction on Equal Footing. arXiv:2110.10201

  Presenters

  • Brandon Eskridge

    William & Mary

  Authors

  • Brandon Eskridge

    William & Mary

  • Henry Krakauer

    William & Mary

  • Hao Shi

    Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, USA, University of Delaware

  • Shiwei Zhang

    Simons foundation, Simons Foundation, Flatiron Institute

  View abstract →

• Electronic structure calculations at finite temperature using the piecewise interaction picture density matrix quantum Monte Carlo approach

  ORAL

  March 14, 2022, 2:54 PM – March 14, 2022, 3:06 PM

  Publication: arXiv:2108.06252

  Presenters

  • William Z Van Benschoten

    University of Iowa

  Authors

  • William Z Van Benschoten

    University of Iowa

  • James J Shepherd

    University of Iowa

  View abstract →

• Rapid Generation of Optimal Generalized Monkhorst-Pack Grids

  ORAL

  March 14, 2022, 3:06 PM – March 14, 2022, 3:18 PM

  Publication: Wang, Y., Wisesa, P., Balasubramanian, A., Dwaraknath, S. and Mueller, T., 2021. Rapid generation of optimal generalized Monkhorst-Pack grids. Computational Materials Science, 187, p.110100.<br>Wisesa, P., McGill, K.A. and Mueller, T., 2016. Efficient generation of generalized Monkhorst-Pack grids through the use of informatics. Physical Review B, 93(15), p.155109.

  Presenters

  • Yunzhe Wang

    Johns Hopkins University

  Authors

  • Yunzhe Wang

    Johns Hopkins University

  • Pandu Wisesa

    Johns Hopkins University

  • Adarsh Balasubramanian

    Johns Hopkins University

  • Shyam Dwaraknath

    Lawrence Berkeley National Laboratory

  • Tim Mueller

    Johns Hopkins University

  View abstract →