Nathan Emeott
Computer Science
Research Topic: Implementing an Enhanced Sampling Quantum Chemistry Package: WePySCF
Research Poster Located in the Neighborhood Engagement Centers
Research Summary:
Nathan's goal was to extend a weighted ensemble package Wepy to be able to use quantum mechanical (QM) calculations, instead of classical equations. This grants us more accuracy and lets us simulate systems with bond breaking and making, which classical mechanics can't capture. Nathan successfully integrated Wepy with a QM package PySCF and ran some simulations using the ICER GPUs.
