The project, "Advanced Materials Characterization with AI-informed Computation," led by Marco has been selected for the 2019-2020 Argonne Leadership Computing Facility Data Science Program (ADSP) at Argonne National Laboratory. ADSP connects leading researchers with ALCF scientists to push the state-of-the-art in machine learning, workflows, data analysis, and algorithmic development. The awarded project will aim to develop an AI-informed computational framework that integrates machine learning into existing workflows, thereby enabling the prediction of spectroscopic signatures of materials with fast turnaround.
The U.S. Department of Energy announced that it will invest $32 million over the next four years to accelerate the design of new materials through use of supercomputers. Marco is co-Principal Investigator of MICCoM, one of the seven awarded centers.
The University of Chicago announced a $100 million commitment from the Pritzker Foundation to support the new Pritzker School of Molecular Engineering, becoming the first university in the United States with a school dedicated to this emerging field. The new school builds on the success of efforts by the University and Argonne National Laboratory, which partnered in 2011 to establish the Institute for Molecular Engineering. Marco will work closely with the new school on research collaborations.
Marco presented the highlight talk entitled "Qresp, a tool for curating, discovering and exploring reproducible scientific papers" at EPFL. The keynote focused on outstanding problems (and proposed solutions) in sharing reproducible workflows in computational materials science. Qresp has previously been featured by UChicago News.
Marco joins the Chicago Quantum Exchange, a growing intellectual hub for the research and development of quantum technology in the Chicago area.
Marco contributed to the symposium Sustainable Software for Computational Molecular Science, organized by MolSSI at the Spring 2019 ACS Meeting in Orlando from March 31-April 4, 2019. This program brought together leading researchers and software developers from academia and industry in the computational molecular sciences for a 5 day, 9 session meeting.
The project lead by M. Govoni has been accepted as a Tier 1 NESAP application. The National Energy Research Scientific Computing (NERSC) Center has announced the latest round of NERSC Exascale Science Application Program (NESAP) teams that will focus on simulation, data analysis, and machine learning applications to prepare workloads for NERSC’s next supercomputer, Perlmutter.
List of talks:
Thanks to the Hour of Code initiative, I met incredibly smart and motivated kids! Who said that computer science and quantum physics cannot be explained to elementary school students? Imagination is more important than knowledge! (A. Einstein).
Leading experts in quantum research from industry, government and universities will gather at the University of Chicago on Nov. 8 and 9 for a summit on this emerging technology and the global race to develop quantum’s revolutionary potential. The Chicago Quantum Summit, which will include technology leaders at Microsoft, IBM, Alphabet Inc.’s Google, the National Science Foundation, the U.S. Department of Energy, the U.S. Department of Defense and the U.S. National Institute of Standards and Technology, will be hosted by the Chicago Quantum Exchange.
Our paper, The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers, is published in Nature Materials! Three major factors determine the chemical reactivity of WO3 interfaced with water: the presence of surface defects, the dynamics of excess charge at the surface, and finite temperature fluctuations of the surface electronic orbitals.
Marco is part of the Quantum Information Science and Engineering Network (QISE-NET), which is housed at the Chicago Quantum Exchange. QISE-NET is an intellectual hub and partnership for advancing academic and industrial efforts in the science and engineering of quantum information. Marco is hosting at Argonne National Lab Tyler Smart, graduate student (University of California, Santa Cruz), with the purpose of developing numeric techniques to model quantum materials for quantum information science.
Argonne National Lab is funding Marco's LDRD research focused on developing a programmable cyberinfrastructure for distributed electronic structure calculations that will fill the gap between researchers and leadership computing facilities.
Invited talk on "Coupling first principles molecular with advanced sampling and many body perturbation theory codes" at the Symposium on Materials Genome Towards Exascale, held in Spetses (Greece), June 10-15 2018.
Molecular engineering scales up to lab-wide research enterprise. The full story appeared in Argonne Today.
Invited talk on a wide range of method developments in electronic structure! Opening the session: Petascale Science and Beyond: Applications and Opportunities for Materials, Chemical, and Bio-Physics III.
Contributed talk on reproducibility in Science! The open-source suite Qresp is expected to increase experimental and computational rigor in reporting results, together with transparency and to greatly facilitate paper reproducibility.
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