Kohn-Sham Density Functional Theory: Understanding Chemical Properties

Abstract: Density functional theory (DFT) is considered to be one of the most widespread quantum chemistry methods, due to its universality. It covers chemical structural properties and reactivity in various fields such as inorganic, organic and organometallic chemistry. DFT methods may be applied to gas, condensed phases and the solid state as well as to the surface phenomena. The aim of the talk is to present major points of theoretical background of the Kohn-Sham DFT formulation, the interaction energy decomposition scheme based on this model, and also its practical use.

Computer scienceMathematicsPhysics

Audience: researchers in the topic

QHS Lecture Series on Superconducting Phenomena and Electronics

Series comments: Recording of the seminars are available at YouTube Channel : Quantum Hardware Systems [ www.youtube.com/@quantumhardwaresystems1390 ] and one can connect via : us06web.zoom.us/j/88089302788 .