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[2018-11-13] Recent developments in density functional theory: From new functionals to the nature of the chemical bond

2018-11-06

Title: Recent developments in density functional theory: From new functionals to the nature of the chemical bond

Speaker:  Prof. Martin Head-Gordon

Date/Time:  10:00 AM, Nov. 13, 2018 (Tues.)

Location: Room 202, Lujiaxi Building

Abstract:

Density functional theory (DFT) is the most widely used electronic structure theory. Crucial to its future is the problem of designing functionals with improved predictive power. I shall describe a new approach to functional design, “survival of the most transferable”, and show how the resulting functionals offer greatly improved accuracy relative to existing functionals of a given class. As a counterpoint to this vital numerical development, I will describe a new energy decomposition analysis (EDA) approach to obtaining physical insight into DFT calculations of chemical bonds and non-bonded molecular interactions. I will present several examples, such as the triplex between vinyl alcohol radical cation, formaldehyde and water, which is a rearranged form of the glycerol radical cation. I will also use the EDA to explore the origin of the chemical bond, a question which is still controversial.