【大师讲坛】第219期:从muffin tins到量子化学——密度泛函理论在化学、物理、材料科学和生物学领域中的七十年应用
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.
Dennis R. Salahub
加拿大皇家科学院院士,AAAA院士