Event date:
Mar 31 2022 2:30 pm

Dispersion Energy in The Density Functional Theory

Dr Muhammad Shahbaz, Department of Physics, University of the Punjab, Lahore
SBASSE 10-304

Density Functional Theory (DFT) is the most popular method for the quantum mechanical study of matter. The existing local/semi local DFT functionals fail to describe long-range electron-electron correlation interactions. These long-range electron-electron correlation interactions are also known as dispersion interactions. To overcome this deficiency of DFT several correction methods have been designed. These methods add dispersion energies to the interaction energies computed using DFT, thus called DFT+D methods. DFT+D methods taper off the dispersion energies at distances near the van der Waals minima and smaller presuming that DFT begins to reproduce the dispersion energies at such distances. We will discuss the extent to which this assumption is true. A new non-empirical method for the inclusion of nonlocal correlation effects in DFT will be discussed as well.

Zoom Online Meeting ID: 999 6075 4758

Passcode: 786154