Engineering the Summer: Understanding the world through quantum chemistry

Engineering the Summer is an annual series following molecular engineering students as they embark on summer internships and career experiences.

Rebecca D'Antonio is a student in the Master of Engineering (MEng) program who is working in the laboratory of Prof. Laura Gagliardi this summer. In the lab, she works with PhD student Daniel King on applying high-throughput scientific computation to problems in chemistry.

What first sparked your interest in quantum chemistry?

I first became interested in quantum chemistry when I took a physical chemistry course during my senior year of college. I took the class simply to fulfill a requirement, but I found myself absolutely fascinated by quantum systems and specifically how computer science can be applied to these complex calculations. From there, I began to research quantum computing and how this powerful form of computation can be useful in solving (previously unsolvable) problems in many areas; specifically, I want to learn more about molecular reaction simulations for drug discovery or next-generation energy sources.

Tell us about the research on which you’re focused at PME.

I am currently working in Laura Gagliardi’s quantum chemistry group under PhD student Daniel King, who has developed an automated ranked-orbital active space selection scheme for high-throughput multireference computation. He has previously conducted a large-scale benchmarking of multireference vertical-excitation calculations on many small organic molecules, but now I am assisting in his research to extend the benchmarking of the active space selection scheme to larger transition-metal systems.

Share a defining moment or discuss the opportunities you’ve had during your internship experience.

I have had an incredible internship experience so far! Being a master’s student in the PME, I have not been associated with or worked in a lab at the University of Chicago. I was seeking research experience and the opportunity to work in a team of highly knowledgeable and motivated people whom I can learn from. I have gained valuable experience in high-throughput scientific computation and have greatly expanded my knowledge of quantum chemical systems. This has included how to perform calculations on these systems and extract necessary information, such as excitation energies and active orbital visualization. Whenever I have run into technical issues or felt a lack of understanding surrounding a particular subject, the group members have been more than willing to dedicate their time to help me resolve these problems and provide a better understanding for the future. In this way, the lab is much like PME in its sense of community, peer encouragement, and supportive collaboration. However, it is now extended beyond the classroom to interesting and profound areas of research which will change the field of quantum chemistry. I am excited to continue to grow in my experience and work in this lab for the rest of the summer!

Why is an internship a valuable part of your experience at PME?

As I had referenced previously, this experience has helped me to translate what I have learned in the classroom setting at PME and apply it to true chemical systems and research. Getting the opportunity to work in possibly the largest benchmarking of transition metal excitations is an exciting project to be a part of, and I have gained a lot of experience in high-performance computation. It requires the combination of many algorithms and software packages that have been developed by others for years before us. Piecing everything together to generate data that will be useful as a baseline for other researchers in the future will be a rewarding achievement. I will be able to utilize all these skills as I finish my last few months of classes as a member of the PME this year.

How do you see your field growing in the future? What impact do you think it will have on the world in the next 10 to 20 years?

I think this field will only continue to grow exponentially in the future and have profound impacts on how accurately chemical reactions can be modeled, even for large systems that have remained unsolved or highly inaccurate by previous techniques. Quantum-based algorithms and quantum simulation has already provided great insight into solving these complex chemical systems through many theories and approximation techniques. As these theories increase in accuracy and hopefully join forces with the power of quantum computers in the future, we will be able to generate novel solutions in the areas of pharmacology, renewable energy, and medical technology.

What role do you hope to play in that vision of the future?

I would like to continue to aid in this research in any way I can, but I am particularly interested in joining an industry setting after I obtain my master’s degree. I would like to work on quantum software and develop algorithms with applicability to quantum chemistry. 

From your perspective, how has the environment at PME influenced you?

The PME greatly encourages collaboration, which I believe is critical to success in almost any area of research. It has shown me that each person has a unique perspective and set of knowledge to help strengthen a team; where someone may lack, another will possess that missing expertise. People are always willing to share what they know and help expand upon an idea so that it can be interpreted, analyzed, and tackled from every angle in a cross-scientific approach. Asking for help from the people around me and offering assistance where I can has influenced me immensely as a PME student.

PME is at the forefront of engineering and science related to materials systems, addressing challenges and technological issues that have a major impact on humanity and quality of life.

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