Professor Anastassia Alexandrova wins supercomputer access for 2024 from the DOE Office of Science through its Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program.
Only 75 of these grants are awarded globally across all disciplines of computational science, and the competition is open to participants worldwide. This marks the fourth time that Alexandrova’s group has been awarded an INCITE allocation.
Through the very competitive award, Alexandrova and her co-investigator Professor Philippe Sautet will receive 250,000 Polaris node-hours access to the leadership-class supercomputers at DOE’s Argonne National Laboratory for their research project titled “Heterogeneous Catalysis as a Collective Phenomenon within a Dynamic Ensemble of Sites”.
A professor of chemistry and biochemistry, Alexandrova’s laboratory focuses on computational and theoretical design and multi-scale description of new materials. Her recent awards and honors include the Max Planck-Humboldt Medal, ACS PHYS 2020 Early-Career Award in Theoretical Chemistry, the 2019 UCLA Distinguished Teaching Award and the 2018 UCLA Undergraduate Research Faculty Mentor Award.
About the “Heterogeneous Catalysis as a Collective Phenomenon within a Dynamic Ensemble of Sites” Project
Chemical production is the single largest consumer of energy in U.S. manufacturing. The development of more efficient catalysts has the potential to reduce the energy use of many chemical production processes. While theory in catalysis remains more descriptive than predictive, scientists have recently shown that theory becomes more predictive if we change the paradigm of how heterogeneous catalysis is described. The basis of this INCITE project is the realization that a catalytic interface in the steady state is in constant motion enabled by the reaction conditions (temperature and pressure of gases in thermal catalysis, or electrochemical potential, solvent, and pH in electrocatalysis). Due to this dynamism, the interface presents a fluxional ensemble of many states (rather than just one), each characterized by its specific activity, selectivity, deactivation propensity, and operando spectral signatures. Catalysis, therefore, is a collective ensemble phenomenon, that can be largely driven by highly active metastable states rather than the ground state.
With this INCITE project, the team will address the nature of the catalytic interface in reaction conditions, attainable swarms of mechanistic pathways, and routes of deactivation. They will make predictions toward improved activities, selectivity, and stabilities and test them experimentally. To carry out their computational work, the team will use and further develop methods of grand canonical global optimization for the discovery of dynamic ensembles in realistic reaction conditions. For electronic structure calculations, they will use primarily density functional theory (DFT) within VASP. In electrocatalysis, the electrolyte and electrochemical potential will be included. The team will develop and employ machine learning tools to replace costly DFT calculations wherever possible, using the large amount of data generated by this research.
Ultimately, the team will develop fundamental theory of heterogeneous thermal and electrocatalysis, and a realistic statistical and dynamical description of the catalytic interface in reaction conditions. This will enable the understanding of catalytic mechanisms, and the design of new efficient catalysts.
About the INCITE award program
From the INCITE 2023 award announcement:
With access to supercomputers at ALCF and OLCF, the projects will pursue computationally intensive research campaigns in a broad array of science, engineering and computer science domains.
The U.S. Department of Energy’s Office of Science has allocated supercomputer access to a record-breaking 75 computational science projects for 2024 through its Innovative and Novel Computational Impact on Theory and Experiment, or INCITE, program. DOE is awarding 60% of the available time on the leadership-class supercomputers at DOE’s Argonne and Oak Ridge National Laboratories to accelerate discovery and innovation.
The projects will support a broad range of high-impact, computationally intensive research campaigns in a broad array of science, engineering and computer science domains.
Jointly managed by the Argonne Leadership Computing Facility and the Oak Ridge Leadership Computing Facility, the INCITE program is the primary means by which the facilities fulfill their mission to advance open science by providing the scientific community with access to their powerful supercomputing resources. The ALCF and OLCF are DOE Office of Science user facilities.
The ALCF’s systems include the debut of Aurora, ALCF’s HPE Cray EX – Intel Exascale Compute Blade system, with a peak performance of over 2 exaflops. Additionally, ALCF is allocating Polaris, the 44-petaflop HPE Apollo 6500 Gen10+ system.
This year’s awards are the second INCITE allocations on Frontier, the OLCF’s flagship HPE Cray EX system, which debuted in May 2022 as the world’s fastest supercomputer. The system features a High Performance Linpack speed of 1.194 exaflops and a theoretical peak performance of 2 exaflops.
“These ambitious research campaigns are made possible by the power and scale of our leadership-class computing systems.” said ALCF Director Michael E. Papka. “DOE’s INCITE program helps researchers to push the boundaries of what’s computationally feasible to accelerate scientific discovery. As we fully transition into the exascale era, we are proud to say that INCITE can support the most ambitious, long-term research campaigns in the areas of data science, artificial intelligence and traditional modeling and simulation.”
Open to any researcher or research organization in the world with a computationally intensive project, INCITE’s application process is highly competitive. Over a four-month period, INCITE proposals are assessed by peer-review panels composed of international experts, with each panel representing a different scientific discipline. The proposals are also evaluated on a technical level by each computing facility for computational readiness and the scalability of the project’s code and algorithms. The INCITE awards committee makes its final selections based on these recommendations. This year, the committee received 108 total proposals with researchers requesting more than 103.5 million node-hours across all three systems. Additionally, the INCITE committee commits 10% of allocatable time to an early career track, meaning researchers within 10 years from earning their doctorate are able to apply. This year, 14 early career projects were awarded.
“INCITE 2024 will be our first full year of user access to Frontier, and we are excited to see the truly game-changing exascale-class projects our scientific users are bringing to us,” said Gina Tourassi, director of the National Center for Computational Sciences, which houses the OLCF. “I’m inspired by the range of scientific domains and breadth of approaches our researchers are carrying out with the Frontier system through INCITE, but also by the introduction of new investigators to our user community — both early career and first-time users.”
For details on all of the 2024 INCITE awardees, view the project fact sheets.
Penny Jennings, UCLA Department of Chemistry & Biochemistry, penny@chem.ucla.edu.
