Nov 22, 2021
Professor Anastassia Alexandrova
Professor Anastassia Alexandrova wins supercomputer access for 2022 from the DOE Office of Science through its Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program. 
Through the very competitive award, Alexandrova and her co-investigator Professor Philippe Sautet will receive 2,000,000 Theta node-hours access to the leadership-class supercomputers at DOE’s Argonne and Oak Ridge National Laboratories for their research project titled “Heterogeneous Catalysis as a Collective Phenomenon Within Dynamic Ensembles of States”.  Alexandrova previously received an INCITE supercomputing allocation in 2018.
A professor of chemistry and biochemistry and Vice Chair for Undergraduate Education, 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. To learn more about Alexandrova’s research, visit her group’s website
About the “Heterogeneous Catalysis as a Collective Phenomenon Within Dynamic Ensembles of States” Project
Chemical production is the single largest consumer of energy in U.S. manufacturing according to a 2015 DOE bandwidth study on energy use in the chemical industry. More efficient catalysts can reduce energy consumption for many processes, but the discovery and development of such catalysts continues to elude scientists. 
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, largely driven by highly active metastable states rather than the ground state. 
This project operates within this new paradigm. In collaboration with experiment, the researchers aim to elucidate the true dynamic nature of catalytic interfaces in reaction conditions, in which hundreds of dynamically interchanging metastable sites collectively govern the catalytic outcome. Several thermal and electro-catalytic processes and catalysts will be addressed, illuminating physically relevant design strategies for more effective catalysts. Predictions toward improved activities, selectivity, and stabilities will be made and experimentally tested. 
To do so, the researchers 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 primarily use density functional theory (DFT) within the Vienna Ab initio Simulation Package (VASP), and, if necessary, higher-level ab initio theory with embedding. The team will develop machine learning tools to replace costly DFT calculations wherever possible, using the large amount of data the researchers have accumulated and will continue to generate with this project.
About the INCITE award program
According to the INCITE 2022 award announcement, the INCITE program, jointly managed by the Argonne Leadership Computing Facility (ALCF) and the Oak Ridge Leadership Computing Facility (OLCF), 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 Theta, a 16-petaflop Cray XC40 system bolstered by NVIDIA A100 GPUs, and Polaris, a 44-petaflop HPE Apollo 6500 Gen10+ testbed system that will give scientists and application developers a platform to test and optimize codes for Aurora, Argonne's upcoming Intel-HPE exascale supercomputer. The OLCF’s flagship system is the 200-petaflop Summit, an IBM AC922 machine that debuted in 2018 as the most powerful computer in the world. Summit is also a proving ground for researchers as they prepare to run their codes on Frontier, the OLCF’s newest supercomputer, a 1.5+ exaflop HPE Cray EX system that is currently being installed. Time on Frontier will be allocated in the next INCITE cycle.
“INCITE allocations really serve as a bellwether for the next frontiers in advanced computing. This year’s class features a diverse portfolio of ambitious research campaigns representing the most advanced techniques in high-performance computing in support of a broad range of both applied and basic research,” said Gina Tourassi, director of the National Center for Computational Sciences, which houses the OLCF. “We are proud to provide full-scale access to the world’s most powerful systems to our users at the leading edge in their science domains.”
Open to any researcher or research organization in the world with a computationally intensive project, INCITE’s application process is highly competitive. During a 4-month period, INCITE proposals are assessed by 11 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 its algorithms. The INCITE awards committee makes its final selections based on these recommendations. This year, the committee received 121 total proposals with researchers requesting more than 120,000,000 node-hours across all 3 systems.
“Computers capable of supporting both very powerful simulations and large-scale AI computations will provide researchers with a greater range of solutions to their problems,” said Michael E. Papka, director of Argonne Leadership Computing Facility. “Polaris is one such architecture that will help prepare critical workloads for future exascale systems. The INCITE workloads on Polaris today will become the Aurora workloads of tomorrow.”
The INCITE committee added a new feature in 2022 by committing 10% of allocatable time to an Early Career Track. This track was launched to encourage the next generation of high-performance computing researchers. Researchers within 10 years from earning their PhD were able to apply, and 9 Early Career projects were awarded.
"We were very excited by the response to INCITE's new early career track," said Katherine Riley, INCITE program manager and ALCF director of science. “We are looking forward to working with a new generation of DOE supercomputer users to help them achieve breakthroughs in a number of important research areas ranging from drug discovery to climate modeling to hypersonic flight."
For details on all of the 2022 INCITE awardees, view the project fact sheets.
Penny Jennings, UCLA  Department of Chemistry & Biochemistry,