Institute Seminar | Aurora Pribram-Jones | 2021.11.16 | 1/2 Presentation
Channel: CASUS.science
Date: 2021-11-22

TITLE: The interplay of temperature and interaction strength in density functional theory by Prof. Aurora Pribram-Jones, University of California Merced, USA

ABSTRACT:
Thermal density functional theory is common in simulations of high-temperature, high-density materials, despite the scarcity of explicitly temperature-dependent electron interaction free energy approximations and some disagreement over the impact of these missing thermal effects on calculated properties. Insights from both ensemble density functional theory and the electronic strong-interaction limit can be applied to thermal ensembles, creating new approximation schemes and serving to connect these branches of formal theory with thermal density functional theory and its applications. Numerical demonstrations using the finite-temperature asymmetric Hubbard dimer and the uniform electron gas will be used to examine the advantages and disadvantages of the two approaches, and the new generalized thermal adiabatic connection approach will be described.

LICENSE:
CC BY-SA 4.0

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