Abstract:
This lecture focuses on the principles and practical implementation of Density Functional Theory (DFT) using y recapping the Hohenberg-Kohn theorems and Kohn-Sham formalism, we explore >how DFT can be formulated with atom-centered, localized basis sets such as Gaussian functions. Topics include exchange-correlation functionals, numerical integration grids, and the treatment of molecular systems. The lecture shows why DFT typically outperforms HF
报告人简介:
Dr. Ivo Filot is a computational chemist specializing in multiscale modeling of catalytic systems. After earning cum laude distinctions in chemical engineering and chemistry, he conducted doctoral research under Prof. Rutger van Santen and Prof. Emiel Hansen, completing his PhD in 2015 with work on catalytic reaction mechanisms through electronic structure calculations. Appointed as tenure-track assistant professor at the Multiscale Catalytic Energy Conversion consortium, he pioneered computational methods bridging simulations across temporal/spatial scales for nanoparticle catalysis. Notable achievements include developing an automated force field fitting procedure during a 2017 residency at Pennsylvania State University, securing a Dutch Research Council grant for mesoscale cobalt nanoparticle simulations, and being promoted to tenured assistant professor in 2018. His research focuses on transition metal cluster catalysis, multiscale frameworks, and structure-activity relationships in nanoparticle. An active collaborator, Dr. Filot has supervised over 10 PhD projects and conducted international research at Hokkaido University through a 2019 mobility grant. He currently leads an independent group developing integrated computational frameworks combining machine learning, neural network potentials, and molecular dynamics to model catalytic behavior under realistic conditions. His work aims to establish predictive methodologies for studying dynamic restructuring and performance in complex nanoparticle systems, with particular emphasis on bridging quantum-level mechanisms to macroscopic catalytic phenomena.
