Programme

I.4 -- Invited, VCTP-47

Date: Monday, 1 August 2022

Time: 14:00 - 14:40

New adventures in the development of electronic structure methods

Tran Nguyen Lan

Institute of Applied Mechanics and Informatics, VAST

The theoretical description of the electronic structure of complex molecules and materials faces two main challenges. First, the size of simulated systems needs to be large enough to remove the artificial effects caused by the finite size. Second, many-body effects need to be described accurately. While high-level methods can tackle the latter, their high computational costs limit them to small-size simulated systems. On the other hand, while low-cost methods like density functional theory can deal with large-size systems, they are usually unable to provide a satisfactory accuracy for systems with strong many-body effects. Therefore, methods that can balance cost and accuracy are highly desirable. In this talk, I will present some electronic-structure methods that we are currently developing in our lab: self-consistent perturbation theory, hybrid quantum-classical framework, and neural-network quantum states.

Presenter: Tran Nguyen Lan