Chemistry M.S. Student Anh Tran is First Author on Alchemical Quantum Mechanics Article

Published: March 19, 2024

A collaboration between two CLAS chemistry research groups, headed by Assistant Professor Emilie Guidez and Professor Hai Lin, has led to an article published in the Journal of Physical Chemistry A. Chemistry MS students Anh Tran is the first author. The paper is titled “Adaptive-partitioning multilayer dynamics simulations: 2. Implementations of the permuted- and interpolated adaptive-partitioning gradients." The paper demonstrates an unconventional way to combine different quantum models, which the authors named alchemical quantum mechanics. “Our idea was deemed crazy.” Guidez said, “Our first joint proposal to National Science Foundation was rejected, with reviewer’s comment that ‘the ideal is too radical!’” “Fortunately, it was funded the second time,” Lin laughed, “and now we showed that it may actually work just fine!” The advancement in this study paves the road to more efficient algorithms for accurate computer simulations. Here's the link to the paper.