Computational Quantum Chemical Explorations

  • By Jenny Stein
  • 14 August 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.

PQI2020 Public Lecture Featuring Scott Aaronson

  • By Jenny Stein
  • 5 August 2020

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.

NSF Funds Wissam Saidi for Computational Materials Research

  • By Jenny Stein
  • 5 August 2020

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 Named a 2020 ACS Fellow

  • By Jenny Stein
  • 3 August 2020

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.

Reeja Jayan Receives 2020 Dean's Early Career Fellowship

  • By Jenny Stein
  • 17 July 2020

Reeja Jayan was selected to receive the CMU 2020 Dean’s Early Career Fellowship in recognition for her exemplary contributions to her field. The Dean’s Early Career Fellowships are awarded to untenured faculty members who have been nominated by their department heads. They were selected to receive the fellowship after review and discussion by the College of Engineering Review Committee.

Reeja leads her multidisciplinary lab’s research in field-assisted materials growth, exploring different ways electromagnetic fields can synthesize materials previously unavailable for conventional synthesis routes. Her work has been awarded funding from the Department of Energy (DOE), Defense Advanced Research Project Agency (DARPA), and private sponsors. Jayan has earned numerous young investigator awards, including the 2018 National Science Foundation (NSF) CAREER Award, The Incline Who’s Next: Technology Award, and Pittsburgh Magazine’s 40 Under 40 Award.

Congrats Reeja!

We <3 our International Community

  • By Jenny Stein
  • 15 July 2020

Scientific communities rely on the international friendships and collaborations that we build and exclusion has no place here. PQI is 100% an international community based in Pittsburgh and we value and need the presence of international students and faculty. While the ICE measure impacting students has been rescinded for now, it was a drastic and serious upset to many student lives.

We've asked PQI members to pin the location of their hometown in the map below so that we can appreciate how far many of you have come to be an important part of our community. Thank you for being in Pittsburgh and part of PQI!


Double, Double, Superconductivity, and Trouble

  • By Jenny Stein
  • 15 July 2020

However, there is no "fire burn and cauldron bubble" here because PQI members don't need a magic potion to be double featured in the Nature Physics July Focus editorial highlighting emergent superconductivity. Out of the four articles in this discussion, Sergey Frolov and Jeremy Levy each contributed a perspective on the current status and trajectory of research in superconductivity.   

The perspective from Sergey and collaborators, Topological superconductivity in hybrid devices, details special features found in topological superconductors and emergent properties, such as theorized Majorana quasiparticles and phases. Unambiguously inducing and controlling Majorana phases in superconductors remains a yet to be solved challenge for researchers, but progress has been made.

PQI 2020/21 GSR Award Winners

  • By Jenny Stein
  • 30 June 2020

Congratulations to the 2020/2021 PQI Graduate Student Research Award Winners!!

Xiaowei Bogetti (Saxena Group, Chemistry), Supriya Ghosh (Waldeck Group, Chemistry), Xun Li (Lee Group, MechE), Zehan Li (Liu Group, Physics), Aditi Nethwewala (Levy Group, Physics), and Timothy Yang (Saidi Group, MechE) each won one term of graduate funding for the year 2020/2021.

How Do You Take a Picture of Light?

  • By Jenny Stein
  • 19 June 2020

Light travels at a velocity of 300 nm/fs, and nothing travels faster than that, so you will never be able to take a snapshot, as you might like, of it interacting with matter. But if you overlap two light identical pulses, their in-phase fields will add, and out-of-phase fields will subtract, causing the light intensity to be modulated on the wavelength scale and thereby allowing light fields to be imaged by a nonlinear process.

Hrvoje Petek and his group have developed a method to image light on the nanofemto scale by interferometric time-resolved photoemission electron microscopy and recently published a review article on this work in Chemical Reviews.

James McKone Selected as a 2020 Beckman Young Investigator

  • By Jenny Stein
  • 19 June 2020

James McKone, Assistant Professor in the Department of Chemical and Petroleum Engineering at the University of Pittsburgh, was selected as one of the ten 2020 Beckman Young Investigator awardees. The awardees exemplify the Foundation’s mission of supporting the most promising young faculty members in the early stages of their academic careers in the chemical and life sciences, particularly to foster the invention of methods, instruments, and materials that will open new avenues of research in science. 

His research focuses on designing a new generation of enzyme-like catalysts that use renewable electricity to recycle carbon dioxide emissions back into useful fuels and chemicals.

“Over the last several decades, the cost of renewable electricity has dramatically decreased to the point where building a new solar or wind farm is, in many cases, more economical than continuing to run a coal-fired power plant,” said McKone.