26th Australian Institute of Physics Congress and the Australian and New Zealand Conference on Optics and Photonics

DFT made warm, excited, and ready for quantum computers

Not scheduled

15m

Belinda Hutchinson Building (The University of Sydney )

Contributed Oral AIP | Atomic and Molecular Physics (ATMOP)

Description

This talk will cover recent developments in "ensemblisation" - in which fundamental theory is used to extend formal and practical density functional theory (DFT) to excited states and finite temperatures. The talk will focus on key theory results, but will also discuss practical advances enabled therefrom that improve simulation of excited states and open quantum systems. It will introduce low-cost yet accurate approaches for simulating electronic matter at finite temperature that can be carried out in existing simulation codes.