Title

Getting Something for   Nothing: Classical and Machine-Learning Methods for Quantum Simulation

Reporter

Professor  Thomas F. Miller III

Reporter’s   institution

Division of Chemistry and   Chemical Engineering, California Institute of Technology

report time

January 3, 2019 (Thursday)   at 10:00 am

Report location

Conference room on the 9th floor（9004）of Hefei National   Laboratory for Physical Sciences at the Microscale

Organizer

Hefei National Laboratory for Physical   Sciences at the Microscale，International Center   for Chemical Theory (ICCT) , Overseas Expertise Introduction Center for   Discipline Innovation, School of Chemistry and Materials Science

Report introduction

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.