News


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