Lab Partnering Service Discovery

John Fulton is a manager at Sandia National Laboratories where he has worked for the last two decades. During his time at Sandia John led the development of the Turbo FRMAC software and gained expertise in Health Physics, Emergency Response, and the methodologies and operation of the Federal Radiological Management and Assessment Center. John also led the development of the Sandia Hazard Assessment Response Capability (SHARC) where he developed expertise in atmospheric transport and dispersion of radioactive source terms and fallout as well as prompt nuclear effects. John recently led the development of the Launch Safety Atmospheric Transport and Consequence group where he applied his expertise in dynamic plume rise, health physics, atmospheric transport and dispersion to assess the potential impacts of a launch failure for the Mars 2020 launch.

Matthew Marinella is a Principal Member of the Technical Staff with Sandia National Labs. He is Principal Investigator for Sandia’s Nonvolatile Memory Program and leads research projects on neuromorphic, radiation hard, and energy efficient computing. Dr. Marinella chairs the Emerging Memory Devices Section for the IRDS Roadmap Beyond CMOS Chapter, serves on various technical program committees, and is a Senior Member of the IEEE. He received a PhD in electrical engineering from Arizona State University under Dieter K. Schroder in 2008.

Emily Donahue is a member of the technical staff at Sandia. She applies state-of-the-art machine learning innovations to novel applications for national security. She performs research in unsupervised learning, anomaly detection, and data-driven code acceleration. Emily earned her Master of Engineering at Cornell University with a focus in computer vision. While away from her computer, she enjoys landscape painting and rock climbing.

Dr. Daniel Clayton is a Distinguished Member of the Technical Staff at Sandia National Laboratories in Albuquerque, New Mexico. He is the Project Manager of the Radioisotope Power Systems Launch Safety group, simulating and predicting behavior of nuclear components during space launch accidents at Sandia. Most recently his team produced the Final Safety Analysis Report in support of the Mars 2020 mission. He also is the principle investigator for analyses of severe accidents in nuclear power plants and nuclear facilities and the environmental transport of radiological releases, as well as the health and economic consequences of such releases. Dr. Clayton received his B.S. and Ph.D. degrees in Chemical Engineering from Brigham Young University. His areas of expertise include atmospheric transport and dispersion, CFD modeling, consequence analysis, launch accident sequencing, model development/coding, and risk assessments.

Dr. Yao is a theoretical and computational physicist, developing methods, algorithms, and codes to address condensed matter physics and materials science problems. With a degree of B.S. in department of intensive instruction in 2000 and M.S. in physics in 2003 from Nanjing University, China, he obtained his Ph.D. in physics from Iowa State University in 2009. After graduation, he took a postdoc position in Ames Laboratory. He was promoted to assistant scientist in 2011, associate scientist in 2015, and senior theoretical physicist in 2019, with an adjunct faculty position in department of Physics and Astronomy at Iowa State University. He is currently leading projects in the development of quantum computing approaches to solve ground state and dynamical properties of correlated quantum materials within the Gutzwiller quantum-classical embedding framework. He is also a key developer of the Gutzwiller density functional theory and rotationally-invariant Slave-Boson method and software.

Salman Habib is the Director of Argonne’s Computational Science (CPS) Division and an Argonne Distinguished Fellow. He holds a joint position in Argonne’s Physical Sciences and Engineering (PSE) Directorate, and has joint appointments at the University of Chicago and Northwestern University. Habib’s interests cover a broad span of research, ranging from quantum field theory and quantum information to the formation and evolution of cosmological structures.

Habib has been deeply involved in the application of large-scale supercomputing to attacking problems in the physical sciences, including beam dynamics in accelerators, nonequilibrium quantum and classical field theory, quantum dynamical systems, and the formation of cosmic structure. This has led to algorithm and code development on a variety of platforms, beginning with the Connection Machines in the early 1990′s and leading on to the exascale systems, Aurora and Frontier, soon to be installed at Argonne and Oak Ridge. Over the last two decades, he has led efforts — with cosmology as the primary arena — to apply advanced statistical methods to complex inference problems with very large datasets, using supercomputer-based forward model predictions. Habib leads the ExaSky effort within DOE’s Exascale Computing Project (ECP), and is a member of the cosmological surveys, Cosmic Microwave Background – Stage IV (CMB-S4), Dark Energy Survey Instrument (DESI), the Legacy Survey of Space and Time (LSST), and the NASA mission SPHEREx. 

Habib received his Ph.D. from the University of Maryland in physics after carrying out his undergraduate work at the Indian Institute of Technology, Delhi, India. Following his PhD, he was a postdoctoral fellow at the University of British Columbia, and later, a postdoc and staff member in the Theoretical Division at Los Alamos National Laboratory, before moving to Argonne in 2011.

Title: HPC Application Architect

Expertise:

• Docking
• 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.