APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020;
Denver, Colorado
Session Index
Session A40: Building the Bridge to Exascale: Applications and Opportunities for Materials, Chemistry, and Biology I
Focus Session
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Sponsoring Units: DCOMP DCMP DPOLY DBIO
Chair: Jack Wells, Oak Ridge National Lab
Room: 705
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A40.00001: A Path to the Exascale for Atomistic Simulations with Improved Accuracy, Length and Time Scales
Invited Speaker:
Mitchell Wood
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A40.00002: Accelerating Quantum Molecular Dynamics simulations: Can GPUs really help?
Jean-Luc Fattebert, Christian F. A. Negre, Jamal Mohd-Yusof, Toks Adedoyin, Daniel Osei-Kuffuor, Susan Mniszewski
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A40.00003: Multibillion Atom Molecular Dynamics Simulations of Cellular Membranes
Noah Trebesch, Emad Tajkhorshid
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A40.00004: Unveiling the structural properties of HIV-1 vesicle from atomistic molecular
dynamics simulations
Fabio Gonzalez, Tyler Reddy, Juan Perilla
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A40.00005: Molecular Understanding of Membranes for the Water-Energy Nexus in the Exascale Realm
Dvora Perahia, Gary Grest
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A40.00006: Multi-GPU parallelization of Deep Potential Molecular Dynamics for high-performance computing
Denghui Lu, Weile Jia, Mohan Chen, Han Wang, Linfeng Zhang
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A40.00007: Scalable Frameworks for Reinforcement Learning for Control of Self-Assembling Materials and for Chemistry Design
Paul Welch, Christine Sweeney, Malachi Schram, Logan Ward
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A40.00008: Exascale-ready neural network interatomic potentials with CabanaMD
Sam Reeve, Saaketh Desai, James Belak
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A40.00009: DOE Software Center for Non-perturbative Studies of Functional Materials Under Non-equilibrium Conditions (NPNEQ)
Tadashi Ogitsu, Xavier Andrade, Alfredo A. Correa, Liang Tan, David Prendergast, Sri Chaitanya Das Pemmaraju, Aaron Lindenberg
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A40.00010: Towards fast and accurate exascale density functional theory calculations using DFT-FE -- a massively parallel real-space code using adaptive finite-element discretization
Sambit Das, Phani Motamarri, Vikram Gavini
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A40.00011: Massively-Parallel Real-Time TDDFT Simulations of Electronic Stopping in Solvated DNA under Proton Irradiation
Dillon C Yost, Yi Yao, Chris Shepard, Yosuke Kanai
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A40.00012: Spatiotemporal Mapping of Polymer Dynamics
Jihong Ma, Jan-Michael Carrillo, Bobby Sumpter, Yangyang Wang
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A40.00013: Towards adaptive exascale workflows for simulating long timescales
John Ossyra, Ada Sedova, Jeremy Smith
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