Laura Weiler, Undergraduate student, Physics, Computer Science
Explores A.I. for chemistry
“Laura is an undergraduate researcher in the field of theoretical chemistry. Her creativity and vision have helped us advance our fundamental understanding of how quantum mechanical interactions between electrons happen when they are a long way apart in materials.” – James Shepherd, Assistant Professor, Department of Chemistry
• Hometown: Atlanta, GA
• Faculty mentor/advisor: James Shepherd, PhD
• What is your degree program and expected graduate date? Physics B.S., Computer Science B.S., graduating May 2022
• Please describe your research: Quantum chemistry simulations of solids are prone to errors which arise from simulating real solids with a finite number of atoms. We use machine learning to understand these so-called finite-size errors in wavefunction-based quantum chemistry simulations. By better understanding finite-size errors, we can improve quantum simulations of solids.
• In simple terms, why does this research matter? The quantum mechanical description of solids is a large open question in science because it involves wavefunctions acting over large distances. Finite-size errors impede our ability to see these long-range quantum effects. Our contribution is to systematically remove finite-size errors in quantum chemistry methods. Without finite-size errors, wavefunction-based methods can be more widely adopted for applications such as catalysis and semiconductor design.
• How soon after starting at the University of Iowa were you able to participate in research? I began research the Spring of my Freshman year after being introduced to the Iowa Center for Research by Undergraduates (ICRU) page by my computer science professor.
• How has being involved in research made you more successful at the University of Iowa? Being involved in research has helped me create a support system at Iowa that has been very important to my success. I have worked with the Shepherd Group most of my undergraduate career, and over that time have benefitted from the support and advice of Professor Shepherd and his graduate students. Research has also given me the confidence as a student to engage deeply with my coursework and instructors.
• What are your career goals and/or plans after graduation? My work with the Chemistry department has inspired me to seek a PhD in theoretical chemistry where I hope to continue research in electronic structure theory. After graduate school, I would like to become a professor of theoretical chemistry at an R1 university like the University of Iowa.
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