Programme

I.6 -- Invited, VCTP-49

Date: Wednesday, 31 July 2024

Time: 10:30 - 11:10

Highly accurate methods for molecular charge-transfer excited states

Tran Nguyen Lan

Vietnam National University, Ho Chi Minh City

The chare transfer (CT) at the molecular level plays a fundamental role in many areas of chemistry, physics, biology and materials science. However, unlike conventional electronic states, CT is complicated to be accurately described because the character of CT states is different from ground states. Standard excited-state methods like linear response and perturbation theory are not sufficient to describe CT states. One needs to develop specific methods that can treat CT states equally to ground state. In this report, I will present our new methods to describe molecular CT states accurately. We will demonstrate the performance of our methods by studying intermolecular and intramolecular CT states.

Presenter: Tran Nguyen Lan