Quantum modeling for breakthroughs in materials science and sustainable energy | MIT News

Ernest Opoku knew as a little boy that he wanted to become a scientist. However, his school in Dadease, a small town in Ghana, did not offer any science electives, so Opoku created one for himself.

Although they had neither a dedicated science classroom nor a laboratory, Opoku convinced the principal to bring someone to teach him and five other friends, whom he convinced to join him. All you needed was a whiteboard and a bit of imagination to learn about chemical interactions through drawn patterns and diagrams.

“I grew up in a town where it was hard to find a scientist,” he says.

Today, Opoku has become one himself, recently earning his PhD in quantum chemistry from Auburn University. This year, he joins MIT as part of the School of Science Dean's Postdoctoral Fellowship program. Working with Van Voorhis Group Opoku's goal in the Department of Chemistry is to improve computational methods for studying electron behavior, a fundamental study that underlies applications ranging from materials science to drug discovery.

“As a boy who wanted to satisfy his curiosity from an early age, not least because my parents had minimal education,” Opoku says, “I knew the only way I would achieve my goal would be through hard work.”

In pursuit of knowledge

When Opoku was 8 years old, he started learning English on his own at school. He returned with homework, but his parents were unable to help him because neither of them could read or write in English. A frustrated mother asked an older student to help her son with tutoring.

The boys met every day at six o'clock. Since there was no electricity in any of the houses, they practiced new vocabulary and pronunciation together by using a kerosene lamp.

As he entered junior high school, Opoku's fascination with nature grew.

“I realized that chemistry was the most important science and it really gave me the knowledge that really made me want to understand creation from the smallest level,” he says.

He studied hard and managed to get into one of the best secondary schools in Ghana, but his parents could not afford the fees. That's why he enrolled in Dadease Agric High School in his hometown. By growing tomatoes and corn, he saved enough money to support his education.

In 2012, he gained admission to the Kwame Nkrumah University of Science and Technology (KNUST), a premier university in Ghana and the West African region. There he encountered computational chemistry. Unlike many other fields of science, all you needed to study chemical reactions in this field was a laptop and the Internet.

“Anything that comes to my mind, I can grab my computer at any time and start pursuing my curiosity. I don't have to wait to go to the lab to interrogate nature,” he says.

Opoku worked from early morning until late at night. But none of it felt like work, thanks to his supervisor, the late quantum chemist Richard Tia, who was an associate professor of chemistry at KNUST.

“Every day was great fun,” he recalls of his time working with Tia. “I was asked to do things that I wanted to know to satisfy my curiosity, and by doing so I would get a degree.”

In 2020, Opoku's curiosity took him even further, this time abroad, to Auburn University in Alabama, where he completed his Ph.D. Under the guidance of his advisor, Professor JV Ortiz, Opoku contributed to the development of new computational methods to simulate how electrons bind to or detach from molecules, a process known as electron propagation.

What is new about Opoku's approach is that it is not based on any regulated or empirical parameters. Unlike some previous computational methods that require tuning to match experimental results, his technique uses advanced mathematical formulas to directly address the first principles of electron interactions. This makes the method more accurate – very similar to the results of laboratory experiments – and at the same time uses less computing power.

By streamlining computations and eliminating guesswork, Opoku's work represents an important step toward faster and more reliable quantum simulations across a wide range of molecules, including those that have never been studied before, and is thus laying the groundwork for breakthroughs in many areas, such as materials science and sustainable energy.

As part of his postdoctoral research at MIT, Opoku aims to improve electron propagation methods to address larger and more complex molecules and materials by integrating quantum computing, machine learning, and bootstrap embedding, a technique that simplifies quantum chemical calculations by breaking large molecules into smaller, overlapping fragments. Works with Troy Van VoorhisHaslam and Dewey Professor of Chemistry, whose expertise in these areas could help increase the computational efficiency and scalability of Opoku's advanced simulations.

“His approach is different from anything we have used as a group in the past,” says Van Voorhis.

Communicating learning opportunities

Opoku thanks previous mentors who helped him overcome the “intellectual overhead required to contribute to this field” and believes Van Voorhis will offer the same kind of support.

In 2021, Opoku joined National Organization for the Professional Advancement of Black Chemists and Chemical Engineers (NOBCChE) to gain mentoring, networking and career development opportunities in a supportive community. Later, as president, he led the Auburn University chapter, helping coordinate K-12 activities to inspire the next generation of scientists, engineers and innovators.

“Opoku's mentorship goes beyond what would be typical at this point in his career,” says Van Voorhis. “One of the reasons is his ability to communicate science to people, not just scientific concepts, but the scientific process.”

He founded Opoku at home Nesvard Institute of Molecular Sciences supporting African students in developing not only the skills needed for studies and careers, but also a sense of self-confidence and cultural identity. Through this nonprofit organization, he has mentored 29 students so far, giving them the opportunity to follow their curiosity and help others do the same.

“There are many areas of science and engineering to which Africans have made significant contributions, but these contributions are often not recognized, celebrated or documented,” Opoku says.

He adds: “We have an obligation to change the narrative.”

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