Summer 2020

Developing catalysts for sustainable fuel and chemical production requires a kind of Goldilocks Effect – some catalysts are too ineffective while others are too uneconomical. Catalyst testing also takes a lot of time and resources. New breakthroughs in computational quantum chemistry, however, hold promise for discovering catalysts that are “just right” and thousands of times faster than standard approaches.

University of Pittsburgh Associate Professor John A. Keith and his lab group at the Swanson School of Engineering are using new quantum chemistry computing procedures to categorize hypothetical electrocatalysts that are “too slow” or “too expensive”, far more thoroughly and quickly than was considered possible a few years ago. 

The Keith Group’s research compilation, “Computational Quantum Chemical Explorations of Chemical/Material Space for Efficient Electrocatalysts” was featured this month in Interface, a quarterly magazine of The Electrochemical Society.

Dr. Scott J. Aaronson, David J. Bruton Centennial Professor of Computer Science at the University of Texas at Austin, will give the PQI2020 Public Lecture on Thursday, August 20th at 3:30 PM. 

Last fall, a team at Google announced the first-ever demonstration of "quantum computational supremacy"---that is, a clear quantum speedup over a classical computer for some task---using a 53-qubit programmable superconducting chip called Sycamore.  In addition to engineering, Google's accomplishment built on a decade of research in quantum complexity theory.  This talk will discuss questions like: what exactly was the contrived problem that Google solved?  How does one verify the outputs using a classical computer?  And how confident are we that the problem is classically hard---especially in light of subsequent counterclaims by IBM?  He'll end with a proposed application for Google's experiment---namely, the generation of certified random bits, for use (for example) in proof-of-stake cryptocurrencies---that he has been developing and that Google is now working to demonstrate.

Click this link to watch live on the PQI Youtube channel and ask questions in the livechat.

Dr. Wissam Saidi, Associate Professor in the Department of Mechanical Engineering and Materials Science at the University of Pittsburgh, was selected to receive $600,000 of NSF funding over 3 years. The Saidi group develops and uses multiscale simulation tools, including force-field, density-functional theory, quantum Monte Carlo and quantum chemistry methods, to understand, predict, and design novel materials for applications in energy conversion and storage, surfaces and interfaces, spectroscopy, and nanoparticles.

The goal of the proposal, "DeepPDB: An open-source active-learning framework to enable high-fidelity atomistic simulations in unexplored material space", will be to offer an open-source toolkit with the ability to automatically generate estimates of force-fields parameters using advanced empirical-based computational tools.

David Waldeck, Professor in Chemistry at Pitt, was selected as one of the 2020 American Chemical Society (ACS) Fellows. The ACS Fellows program began in 2009 as a way to recognize ACS members for outstanding achievements in and contributions to science, the profession, and ACS. 

With regard to his science and profession, Dave is recognized for his fundamental contributions to the understanding of electron and spin transfer in molecules and their assemblies; and the positive impact of his administrative leadership and mentorship of junior colleagues.