NERSC, LBL Researchers Share Materials Science Advances at APS
March 3, 2014
NERSC and Lawrence Berkeley National Laboratory (LBL) are well represented this week at the American Physical Society (APS) March meeting.
Some 10,000 physicists, scientists, and students are expected to attend this year’s meeting, which takes place March 3-7 in Denver, CO. Physicists and students will report on groundbreaking research from industry, universities and major labs all over the world.
During the meeting, the Computational Physics (DCOMP) Division of the APS is sponsoring a Focus Session on "Petascale Science and Beyond: Applications and Opportunities for Materials Science." The following NERSC staff and users will be presenting talks during the focus session about research based in part on NERSC computations:
Session B27, March 3: Applications and Opportunities for Materials Science I
- Eric Bylaska, Pacific Northwest National Laboratory and a member of the NERSC User Group Executive Committee: Parallel in time simulations using high level quantum chemistry methods and complex empirical potentials
Session G27, March 4: Applications and Opportunities for Materials Science II
- Sanket Deshmukh, Argonne National Laboratory: Multi-Million-Atom Molecular Dynamics Simulations of Polymer Nanoparticle Composites using Explicit Solvent Treatment
- Jack Deslippe (NERSC), Andrew Canning (LBNL), Yousef Saad (University of Minnesota), James Chelikowsky (University of Texas at Austin), Steven Louie (UC Berkeley): Optimizing GW for Petascale HPC and Beyond
- Marco Govoni (UC Davis), Giulia Galli (University of Chicago): Computing quasiparticle energies and band offsets for large systems
Session M27, March 5: Applications and Opportunities for Materials Science III
- Sherri Li, Abhinav Sarje, LBNL: Beyond Petascale with the HipGISAXS Software Suite
- Vidvuds Ozolins, Weston Nielson, University of California, Los Angeles: Beyond the Harmonic Approximation: Lattice Dynamics and Thermal Conductivity on Massively Parallel Heterogenous Systems
Other presentations during the APS meeting involving research supported by computational resources at NERSC include:
- Understanding the Role of Orientational Heterogeneity on Photophysical Properties of Organic Polycrystalline Films. Sahar Sharifzadeh, Molecular Foundry, LBNL; Cathy Wong, UC Berkeley; Hao Wu, UC Berkeley; Naomi Ginsberg, UC Berkeley; Leeor Kronik, Weizmann Institute; Jeffrey Neaton, Molecular Foundry, LBNL and UC Berkeley
- Electronic and Optical Properties of Atomically Thin PbI2 Crystals. Alexis Toulouse, University of Michigan; Benjamin Isaacoff, University of Michigan; Guangsha Shi, University of Michigan; Marie Matuchov, Czech Technical University; Emmanouil Kioupakis, University of Michigan; Roberto Merlin, University of Michigan
- Exploring the Vibrational Stark Effect in Fullerene and Derivatives from First Principles. Peter Doak, UC Berkeley, Molecular Foundry, LBNL; Yajing Li, Rice University; Douglas Natelson, Rice University; Leeor Kronik, Weizmann Institute of Science; Jeffrey Neaton, UC Berkeley, Molecular Foundry, LBNL
About NERSC and Berkeley Lab
The National Energy Research Scientific Computing Center (NERSC) is a U.S. Department of Energy Office of Science User Facility that serves as the primary high-performance computing center for scientific research sponsored by the Office of Science. Located at Lawrence Berkeley National Laboratory, the NERSC Center serves more than 6,000 scientists at national laboratories and universities researching a wide range of problems in combustion, climate modeling, fusion energy, materials science, physics, chemistry, computational biology, and other disciplines. Berkeley Lab is a DOE national laboratory located in Berkeley, California. It conducts unclassified scientific research and is managed by the University of California for the U.S. DOE Office of Science. »Learn more about computing sciences at Berkeley Lab.