Seminar by Dr. Vamsee Voora

15 Feb 2023
Room no. CL-112, Chemical Engineering Department

Speaker: Dr. Vamsee Voora
Department of Chemical Sciences
Tata Institute of Fundamental Research, Mumbai

Title: “Tightening 'Loose' Electrons Within the DFT
Framework.”

Day and Date: Wednesday, February 15, 2023

Time: 3.00 pm.

Venue: Room no. CL-112, Chemical Engineering Department

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Hosted by Prof. G. Naresh Patwari

Talk Title : "Tightening 'Loose' Electrons Within the DFT Framework.”
Abstract
Commonly used density functional approximations, such as the PBE and B3LYP functionals, often underestimate ionization potentials and electron affinities due to incorrect (generalized) Kohn— Sham [(G)KS] potentials. As a result, valence ionization energies are underestimated be a few eVs while core-ionization energies are underestimated by tens of eVs. A severe consequence is that stable anionic states are predicted to be unbound. Such “loose” electrons are a result of self-interaction errors and a lack of dispersion-type correlation effects in approximate potentials. In this talk, I will discuss my group’s efforts in overcoming these limitations using the random phase approximation (RPA) method, a non-local density functional approach. Using low-scaling algorithms for RPA, I will discuss the importance of non-local correlationsin simulating the electronic structure of molecular anions, hydrated electron, F-center defects and non-resonant X-ray emission spectroscopy.