Arguably, (Kohn-Sham) density functional theory (DFT) has its roots in Slater’s 1951 paper on local electron-gas exchange, as an approximation to Hartree-Fock theory, that provided the basis for the Xα method which was introduced into chemistry with the Xα-Scattered Wave method that used a so-called muffin-tin potential providing spherical solutions solved on radial grids. I will trace some of the history of DFT through the 1960s and 70s, showing how Xα -SW opened doors and attracted chemists, particularly for transition-metal systems, into the 80s when techniques from quantum chemistry, notably Gaussian basis sets, took the forefront along with ever-improving exchange-correlation functionals and methods for treating complex dynamical physico-chemical systems. I’ll then fast-forward to today with the advent of artificial intelligence, machine learning and, most recently, emerging applications of quantum computing. Example applications will be drawn from our own work, searching for new drugs or nanocatalytic materials, on the one hand, and quantum entangled radical pairs in biology, on the other. With apologies to the myriad others whose work is surely more exemplary.
嘉宾介绍
Dennis R. Salahub
加拿大皇家科学院院士，AAAA院士
演讲主题：From muffin tins to quantum quantum chemistry – 7 decades of DFT in chemistry, physics, materials science and biology
Dennis Salahub is a Professor Emeritus of Chemistry at the University of Calgary. He is also affiliated with the Canadian Molecular Simulation Centre, Quantum Alberta, and the Institute for Quantum Information Sciences. Additionally, he served as Vice President Emeritus from 2002 to 2007. Prior to joining the University of Calgary, Dr. Salahub held the position of Director General at the Steacie Institute for Molecular Sciences in Ottawa, Canada from 1999 to 2002. From 1976 to 1999, he was a Professor of Chemistry at Universite de Montreal and held the McConnell Chair in Chemistry from 1990 onwards.Dr. Salahub's research interests lie primarily in theoretical and computational chemistry with a specific focus on Density Functional Theory applications. His recent work involves studying multiscale approaches to biological and nano-catalytic reactions within complex environments.He has an extensive publication record consisting of 335 research papers and four books. Furthermore, he has delivered over 500 invited lectures both domestically and internationally. His works have been cited more than 20,000 times resulting in an h-index score of 80.The deMon software developed by his laboratory is widely used by researchers worldwide.In recognition of his contributions to science, Dr. Salahub became a member of the Royal Canadian Academy of Sciences in 1998 and was appointed as a member of the American Association for the Advancement of Science (AAAA) in 2006.
