My Award Winning Talk at EMRS 2021 (Fall) on Density Functional Embedding Scheme
Channel: Phys Whiz
Date: 2022-10-13

This talk was given at EMRS 2021 Fall Meeting (https://www.european-mrs.com/meetings/2021-fall-meeting) on September 22, 2021 in Symposium H.

I present some of my PhD work in this talk.

The work has also been published in Journal of Chemical Theory and Computation.
Read it here: https://pubs.acs.org/doi/10.1021/acs.jctc.2c00380

Abstract:
An implementation of density functional embedding theory, within the frozen density embedding formalism, for molecules and periodic systems in the TURBOMOLE program package using Gaussian basis functions is presented. The subsystem of interest may be described by density functional theory (DFT) or wave function theory (WFT) methods, while the environment density is determined using DFT. Employing an embedding potential based either on non-additive kinetic energy density functional or a level-shift projection operator, DFT-in-DFT or WFT-in-DFT is performed. While the embedding potential may be updated during the embedding procedure for DFT-in-DFT calculations, the WFT-in-DFT utilizes a fixed embedding potential. The Coulomb contribution to the Kohn-Sham matrices of the subsystems as well as to the embedding potential is efficiently calculated using a combination of density fitting and continuous fast multipole methods. The exchange-correlation and the non-additive kinetic energy potentials are evaluated using the linear scaling hierarchical integration scheme.
Furthermore, the embedding scheme is coupled with a recent and highly efficient real time-time dependent DFT implementation that allows for the study of the non-linear optical response of the embedded subsystem.