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 ).

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)