报告题目：Classical Density Functional Theory: From Formulation to Practice

报告人：吴建中 教授 Department of Chemical and Environmental Engineering University of California, Riverside

报告时间：2023年7月5日 11：00

报告地点：必赢电子游戏网站中心校区唐敖庆楼B521

报告人简介

Professor Wu is a faculty member in the Department of Chemical and Environmental Engineering at the University of California, Riverside. He holds a PhD from the University of California, Berkeley, along with MS and BS degrees from Tsinghua University, Beijing. He is an elected Fellow of the American Physical Society (APS) and of the American Institute for Medical and Biological Engineering (AIMBE). His research is primarily focused on the development and application of statistical-mechanical methods, in particular classical density functional theory, for predicting the microscopic structure and physiochemical properties of inhomogeneous fluids, soft matter and biological systems.

报告摘要

　　Density functional theory (DFT) offers a versatile mathematical framework to describe the equilibrium or ground-state properties of chemical systems and condensed matter through one-body density profiles. First introduced by Pierre Hohenberg and Walter Kohn in 1964 as an alternative to solving the Schrödinger equation for inhomogeneous electrons at 0 K, DFT can be extended to encompass arbitrary many-body systems at equilibrium and various thermodynamic models of simple fluids and polymeric materials. In this talk, I will present several theoretical strategies for formulating density functionals that enable the accurate prediction of structural and physicochemical properties in complex molecular systems. I will provide illustrative examples to demonstrate their diverse applications of practical interest, including gas adsorption in nanoporous materials, electric-double layer supercapacitors, and charge regulation in polymeric systems. Moreover, I will discuss perspectives on integrating electronic and classical DFT methods to describe electrochemical systems from first principles.

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