TITLE : Density Functional Theory-Based Approaches for Excited

ABSTRACT :

Understanding how
atoms and molecules behave when they absorb light,
especially in solution, is essential for designing
next-generation technologies such as
energy-efficient displays and solar cells.
However, accurately simulating these excited
states is challenging due to their complex
interactions with the surrounding
environment. In particular, charge-transfer
excitations and double excitations are
particularly difficult to model but are crucial
for developing materials used in organic LEDs and
other light-based
applications.


Density
Functional Theory (DFT) is a widely used approach
for modeling electronic structure, but
conventional DFT methods often fall short when
applied to excited states. In this talk, I
will present new methods and computational tools
we have developed to address these challenges. I
will also discuss our ongoing efforts to integrate
these methods with machine learning to enhance
simulations. Furthermore, I will share recent
activities from the Quantum Simulation and Data
Science Lab ( https://www.ihpc.is/labs/quantum-simulation-and-data-science-lab
).

ABOUT THE SPEAKER :

MEETING DETAILS :

Speaker: Dr. Myneni Hemanadhan‬‭‬,,Faculty of Industrial Engineering, Mechanical Engineering‬‭ and Computer Science, University of Iceland, Iceland‬

Venue: A1-NKN, South Campus, IIT Mandi

Date and Time: Monday, March 24, 2025, 05:00 pm (IST)