Lab Partnering Service Discovery
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Title: HPC Application Architect
- Molecular dynamics
- Density Functional Theory Code Development
- Parallel programming (GNU parallel, MPI, OpenMP, PGAS models, etc.)
Hubertus (Huub) van Dam is a computational chemist with expertise in docking and molecular dynamics simulations. In prior work he has collaborated on improving the accuracy of docking calculations by using ab-initio molecular potentials for the electrostatic part of docking scores (DOI: 10.1063/1.2793399). He is currently supporting the National Virtual Biotechnology Laboratory (NVBL) effort to find COVID-19 drug candidates using Autodock 4.2, Dock 6 and DeepDriveMD. He also has extensive expertise in writing and supporting large parallel quantum chemistry packages. Currently, he serves as Testing and Assessment Task Lead on the Exascale Computing Project’s NWChemEx effort. NWChemEx is providing a community infrastructure for computational chemistry that takes full advantage of exascale computing technologies.
Energy research represents a major focus for BNL over the next decade. We are using a multifaceted approach driven by the unique state-of-the art laboratory facilities and the inter-disciplinary expertise of our scientific staff to solve fundamental questions regarding U.S. energy independence and to translate discoveries into deployable technologies. The laboratory has identified several energy focus areas – including biofuels, complex materials, catalysis, and solar energy.
BNL's one-of-kind user facilities include the National Synchrotron Light Source II NSLS-II, which produces extremely bright beams of x-ray, ultraviolet, and infrared light for scientists exploring materials—including superconductors, catalysts, geological samples, and proteins—to accelerate advances in energy, environmental science, and medicine. Scientists at our Center for Functional Nanomaterials create materials and explore their unique structure and properties at the nanoscale, with a focus on more efficient solar and energy storage materials. And at BNL's Northeast Solar Energy Research Center, where researchers from labs, academia, and industry study test new solar technologies, working to make solar "power plants" more efficient and economical
In addition to fundamental research, the laboratory actively collaborates with industry and other academic institutions to bring the benefits of scientific discoveries to the marketplace. Brookhaven's Office of Strategic Partnerships integrates Brookhaven Lab's industry engagement, technology licensing, and economic development functions to expand the impact of collaborative research and technology commercialization. Strategic Partnerships supports the Laboratory's science mission through identifying, pursuing and managing partnerships with a broad set of private-sector companies, federal agencies, and non-federal entities. For information on licensing and industry.
- Basic science: seeks to understand how nature works. This research includes experimental and theoretical work in materials science, physics, chemistry, biology, high-energy physics, and mathematics and computer science, including high performance computing.
- Applied science and engineering helps to find practical solutions to society’s problems. These programs focus primarily on energy resources, environmental management and national security.
Rick Stevens is Argonne’s Associate Laboratory Director for Computing, Environment and Life Sciences.
Stevens has been at Argonne since 1982, and has served as director of the Mathematics and Computer Science Division and also as Acting Associate Laboratory Director for Physical, Biological and Computing Sciences. He is currently leader of Argonne’s Exascale Computing Initiative, and a Professor of Computer Science at the University of Chicago Physical Sciences Collegiate Division. From 2000-2004, Stevens served as Director of the National Science Foundation’s TeraGrid Project and from 1997-2001 as Chief Architect for the National Computational Science Alliance.
Stevens is interested in the development of innovative tools and techniques that enable computational scientists to solve important large-scale problems effectively on advanced scientific computers. Specifically, his research focuses on three principal areas: advanced collaboration and visualization environments, high-performance computer architectures (including Grids) and computational problems in the life sciences. In addition to his research work, Stevens teaches courses on computer architecture, collaboration technology, virtual reality, parallel computing and computational science.
Dr. Robert Rallo is a scientist in the Advanced Computing, Mathematics, and Data Division at the Pacific Northwest National Laboratory.
Prior to joining PNNL, he was an Associate Professor in Computer Science and Artificial Intelligence and Director of the Advanced Technology Innovation Center (ATIC) at the Universitat Rovira i Virgili in Catalonia. Dr. Rallo served as chair for the Modeling WG in the EU NanoSafety Cluster (2013-2016) and as the EU co-chair of the US-EU Nano-Dialogue Community of Research on Predictive Modeling and Health (2013-2015). He served also as reviewer for research organizations such as the European Research Council, Horizon2020, COST and the NWO Research Council for Earth and Life Sciences (ALW).
Dr. Rallo's research interests are in data-driven analysis and modelling of complex systems of industrial, environmental and social relevance.