Kohn-Sham density functional theory is known to struggle with strongly interacting electronic systems, where referencing a non-interacting system may present formal structures difficult to overcome in approximations. In addition, thermal density functional theory, though more widely used in the past decade, still presents questions about the importance of temperature dependence, especially as systems become more strongly correlated or otherwise complex. The approach to the strong interaction limit is further complicated in thermal ensembles by tied coordinate-temperature-interaction strength scaling, but tools valuable in zero-temperature Kohn-Sham and the strictly correlated limit can help untangle these influences. In this talk, finite-temperature strictly correlated electron density functional theory's connection to the zero-temperature formalisms will be explored via the adiabatic connection, scaling arguments, and proposed approximations.

Investigating the interplay of temperature and strong interaction in density functional theory

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.