InQuanto Quantum Chemistry Challenge: Meet The Winners, Andrew Salij and Alex Krotz
Commercial quantum computing is often described as a race to build a revolutionary new technology. While this is fundamentally true, it is easy to overlook the fact that success in the technology race depends entirely on human ingenuity, making this first and foremost a battle for the hearts and minds of professionals, students and even today’s children, choosing to work and study in fields that will help quantum computing meet its potential.
This post is about Andrew Salij and Alex Krotz, students at Northwestern University, who recently demonstrated that they have the appetite and the aptitude to join the growing ranks of students and professionals who believe they may have what it takes to harness the promise of quantum computing.
Global leaders like Quantinuum can and do play an active role in engaging and inspiring young — and not so young — minds. Among many initiatives we have invested in this year, we were thrilled to support the largest quantum recruiting day so far organized by our partner, the Chicago Quantum Exchange (CQE).
Chicago has emerged as a serious global hub for quantum computing. The state of Illinois is home to four of America’s 10 National Quantum Initiative Act centers, two of them housed at Argonne National Laboratory and Fermilab respectively. Argonne is the starting point of the largest quantum network in the country, a 124-mile test-bed of fiber-optic cables running through the suburbs to the University of Chicago, CQE’s home.
As part of our contribution to CQE this year, our Senior Quantum Evangelist Dr Mark Jackson delivered a keynote address to students considering quantum careers and painted a picture of life as a quantum computing professional. Along with colleagues Jenni Strabley, Simon McAdams, Mark Wolf, and Andrew Tranter, the Quantinuum team launched, to great fanfare, the inaugural InQuanto™ Quantum Chemistry Challenge — an open competition that invited students and teams from the CQE’s member universities to use Quantinuum’s InQuanto software platform to address a novel problem in materials or molecular science and then present their findings to a set of judges.
InQuanto is a state-of-the-art quantum chemistry software product, bringing together the latest algorithms, error mitigation methods and techniques to extract the maximum utility from the current generation of quantum computers, plus directing work to a range of simulators and emulators as well. The competition provided invaluable experience to all the students who participated, each of whom were given eight weeks to explore their chosen problem using InQuanto.
The research projects were considered by a set of judges from Quantinuum, the CQE member institutions and several global enterprises who are themselves investing in computational chemistry research using quantum computers.
Exploring the challenges of quantum chemistry
It’s always exciting to see what a team of budding experts will do with a new tool, especially when it’s something as powerful as a platform capable of simulating the behavior of the quantum systems in molecules and materials.
The competition attracted exciting, and highly relevant proposals from individuals and teams, from modelling water adsorption in metal organic frameworks, to modelling DNA bases, and at the end of the competition period, the solutions were presented to the judges.
The projects were assessed on the novelty of their solution compared to classical solutions, the diversity of tools used in InQuanto, the real-world impact of their projects, and their presentation skills.
The winning entry: modelling 2D semiconductors
While entries were impressively varied and potent, the competition ultimately saw a team of two, Andrew Salij and Alex Krotz, from Northwestern University emerge victorious. They used InQuanto to explore the electronic structure of a monolayer transition metal dichalcogenides (TMDs) — a two-dimensional semiconductor with an array of potential uses, from quantum computing to optoelectronics and spintronics devices.
Andrew and Alex reasoned that understanding TMDs’ quantum-mechanical properties could advance a broad spectrum of applications, and they found InQuanto’s power to model highly correlated systems fitting for this research.
The duo started from the ground up, determining the best basis sets and optimizing lattice geometries to form the foundation of their investigation. With this groundwork, they could explore models of strained lattices and defect states.
The pair wrote, summarizing their project: “InQuanto provided us with well-abstracted management tools for running quantum simulations, enabling us to compare methods such as variational quantum eigensolver (VQE) and density matrix embedding theory, against more traditional post-Hartree-Fock methods. It proved quite effective, particularly for aperiodic systems.”
With a deeper understanding of the software’s documentation and the PySCF library, the team were able to use InQuanto to model periodic systems. They also showcased their adaptability as researchers (which the judges appreciated) by refocusing their goals when faced with unresolvable challenges, to focus on “concrete goals that could be achieved within the given time and computational constraints.”
Learning to perform computational chemistry on quantum computers
The project was not only a chance to use a new tool and gain more insight into TMDs and electronic structure methods but also an enriching learning experience. The team found that delving into designing active spaces was particularly illuminating, given their background in density functional theory (DFT).
When asked about the future of quantum computing in chemistry, Andrew and Alex advised jumping in, stating, “the field is adolescent, which means there are many opportunities to make novel contributions.” They also emphasized the need for solid fundamentals in linear algebra, quantum mechanics, and computer science.
On their greatest hope for the impact quantum computers could have, they echoed the sentiment of many in the field: “we find ourselves confronted with systems of unimaginable complexity. Hopefully, quantum computers, being objects with intrinsically high-dimensional connectivity, will prove to be tools that are not only well suited to encoding this complexity but also to providing results that can be acted upon.”
Andrew and Alex can see a future where quantum chemistry better approximates real-world conditions, enabling more accurate investigation of novel materials, streamlining processes like chemical optimization of drug molecules, and leading to breakthroughs in understanding other complex natural phenomena.
The inaugural InQuanto Challenge showcased the very significant potential of quantum chemistry to transform our understanding of the natural world. It was a reminder that, in the eyes of the next generation, quantum computing represents a race not only to build a new type of technology, but to radically transform the potential for scientists, engineers and researchers to make breakthroughs in areas such as human health, the environment, and sustainable energy resources.
For this pair of potential leaders in their fields, and for the many other teams to took part and contributed greatly to the effort, this was less a competition and more the first step in an adventure into a future enabled by quantum computing.
If you would like to learn more about InQuanto, please visit our website: https://www.quantinuum.com/computationalchemistry/inquanto
