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A new spin on computing: Chemist leads $3.9 million DOE quest for quantum software

When most people think of a chemistry lab, they picture scientists in white coats mixing chemicals in beakers. But the lab of theoretical chemist Francesco Evangelista looks more like the office of a tech start-up. Graduate students in jeans and t-shirts sit around a large, round table chatting as they work on laptops.

“A ‘classical’ chemist is focused on getting a chemical reaction and creating new molecules,” explains Evangelista, assistant professor at Emory University. “As theoretical chemists, we want to understand how chemistry really works — how all the atoms involved interact with one another during a reaction.”

Working at the intersection of math, physics, chemistry and computer science, the theorists develop algorithms to serve as simulation models for the molecular behaviors of atomic nuclei and electrons. They also develop software that enables them to feed these algorithms into “super” computers — nearly a million times faster than a laptop — to study chemical processes.

The problem is, even super computers are taxed by the mind-boggling combinatorial complexity underlying reactions. That limits the pace of the research.

“Computers have hit a barrier in terms of speed,” Evangelista says. “One way to make them more powerful is to make transistors smaller, but you can’t make them smaller than the width of a couple of atoms — the limit imposed by quantum mechanics. That’s why there is a race right now to make breakthroughs in quantum computing.”

Evangelista and his graduate students have now joined that race.

The Department of Energy (DOE) awarded Evangelista $3.9 million to lead research into the development of software to run the first generation of quantum computers. He is the principal investigator for the project, encompassing scientists at seven universities, to develop new methods and algorithms for calculating problems in quantum chemistry. The tools the team develops will be open access, made available to other researchers for free.

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