报告题目 | Getting Something for Nothing: Classical and Machine-Learning Methods for Quantum Simulation |
报告人 | Prof. Thomas F. Miller II |
报告人单位 | Division of Chemistry and Chemical Engineering, California Institute of Technology |
报告时间 | 2019-01-03 10:00:00 |
报告地点 | 合肥微尺度物质科学国家研究中心九楼会议室(9004) |
主办单位 | 合肥微尺度物质科学国家研究中心、国际化学理论中心(ICCT) |
报告介绍 | Abstract: A focus of my research is to the
develop simulation methods that reveal the mechanistic details of quantum
mechanical reactions that are central to biological, molecular, and
heterogenous catalysis. The nature of this effort is three-fold: we work from the
foundation of quantum statistical mechanics and semiclassical dynamics to
develop methods that significantly expand the scope and reliability of
condensed-phase quantum dynamics simulation; we develop quantum embedding and
machine learning methods that improve the description of molecular interactions
and electronic properties; and we apply these methods to understand complex
chemical systems. The talk will focus on recent
developments and applications of Feynman path integral methods for the
description of non-adiabatic chemical dynamics, including proton-coupled
electron-transfer and long-ranged electron transfer in protein systems. Additionally,
we will describe a machine-learning approach to predicting the electronic
structure results on the basis of simple molecular orbitals properties,
yielding striking accuracy and transferability across chemical systems at low
computational cost. About the speaker:
Thomas Miller’s research focuses on the development of theoretical and computational methods to study chemical processes that are related to catalysis, battery technologies, and membrane protein biosynthesis. After completing his undergraduate studies at Texas A&M University, he attended graduate school in the UK on a British Marshall Scholarship and received his Ph.D. from Oxford University in 2005. Miller then returned to the US for a postdoctoral fellowship at UC Berkeley. He joined the faculty of the California Institute of Technology in 2008 and was promoted to full professor in 2013. While at Caltech, he has received awards that include the Sloan Research Fellowship, NSF CAREER Award, Associated Students of Caltech Teaching Award, Dreyfus Teacher-Scholar Award, and the ACS Early-Career Award in Theoretical Chemistry. |