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
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.