News


November 2019 : Project on AI-informed Computation selected for ALCF Data Science Program

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.


June 2019 : Energy Department to Invest $32 Million in Computer Design of Materials

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.


May 2019 : $100 million commitment launches Pritzker School of Molecular Engineering

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.


May 2019 : Keynote addressing the reproducibility crisis in science

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.


April 2019 : Chicago Quantum Exchange

Marco joins the Chicago Quantum Exchange, a growing intellectual hub for the research and development of quantum technology in the Chicago area.


March 2019 : ACS National Meeting 2019

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.


March 2019 : NERSC Exascale Science Application Program

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.


March 2019 : APS March Meeting 2019, Boston, MA.

List of talks:

  • B22.00005 Large scale GW and BSE calculations using interoperable software building blocks
  • G70.00332 Ionization energies and excited state lifetime of charged defects in Two-dimensional Materials
  • P16.00004 Dielectric dependent hybrid functionals for surfaces and interfaces


December 2018 : Hour of Code

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).


November 2018 : Chicago Quantum Summit

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.


October 2018 : Scientific reproducibility, data management, and inspiration

UChicago's Library is working with us to explore ways in which Qresp can potentially integrate with the Library’s new institutional repository platform. [news].


October 2018 : Paper on the role of defects in oxide photoabsorbers published in Nature Materials

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.


September 2018 : QISE-NET network

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.


July 2018 : Materials Science at Exascale

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.


June 2018 : Materials Genome Towards Exascale

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.


March 2018 : Argonne Today

Molecular engineering scales up to lab-wide research enterprise. The full story appeared in Argonne Today.


March 2018 : APS March Meeting 2018, Los Angeles, CA.

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.

List of talks:

  • A29.00004 A Finite Field Algorithm for GW Calculations Beyond the Random Phase Approximation
  • A29.00007 Large Scale Bethe-Salpeter Equation Calculations
  • A29.00013 Approximate spectral decomposition of density-density response functions
  • C34.00001 Large-scale first principles calculations with leadership class HPC using many-body perturbation theory
  • E29.00010 Electron Affinity of Liquid Water
  • L52.00014 Multipole interactions in the molecular polarizabilities of water from ambient to high pressures
  • P12.00010 Raising the bar for accessibility and sustainability of data published in scientific papers
  • V21.00009 Designing defect-based qubit candidates in wide-gap binary semiconductors
  • Y17.00014 Dielectric properties of interfaces