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.
Title: Associate Professor of Physics ad Astronomy, Tufts University/Senior Scientist, Computer Science Initiative
Expertise: Quantum Computing
In 2015 Love joined the Physics Department at Tufts University as an Associate Professor with Tenure. In 2018 he joined Brookhaven National Lab’s Computational Science Initiative as a Senior Scientist in a dual appointment held concurrently with his Tufts appointment. He serves as the Chair of the Scientific Advisory Board of Zapata Computing, Inc., a Boston-based quantum software startup. He is a member of FQXi.
In quantum information science Love has worked broadly on quantum simulation, including work on quantum simulation of quantum chemistry and high energy physics and on quantum lattice-gas and quantum cellular automata models. Love has also worked on adiabatic quantum computing, the theory of entanglement, on semiclassical descriptions of quantum information including wigner functions for qubits and qudits, and on efficient simulation of subtheories of quantum mechanics that lack contextuality.