Abstract: Density functional theory is a key computational tool in the design and analysis of fusion experiments and the examination of materials under extreme conditions. To explore how best to model the complicated electronic behavior seen under these warm dense matter conditions, the strictly correlated electron approach is extended to thermal density functional theory. This approach gives a description of electron-electron interaction that should not inherit the same idiosyncrasies as modern density functional theory with a Kohn-Sham reference system. We see that the minimizing wavefunctions in the FT SCE system map to those in the FT KS system in a way that mimics the zero-temperature case, though it requires a coordinated shift of the system temperature, providing information about how to use this new reference to extract free energies for real systems and connect to existing DFT methods. The finite-temperature upside-down adiabatic connection is a mathematical tool that smoothly connects a thermal ensemble of strictly correlated electrons to one with realistic interaction strength, while requiring that the temperature and the density of the system remain fixed across all interaction strengths. We use the asymmetric Hubbard dimer to give an exact demonstration of finite-temperature adiabatic connections. The properties of the upside-down adiabatic connection are presented across a variety of regimes, along with their extraction from the traditional finite-temperature adiabatic connection formula. We show that the Hubbard dimer's upside-down adiabatic connection exhibits strong dependence on temperature as we near the strictly correlated system and suggest some future directions for the work. These next steps include applications to systems other than lattice models and connections to the generalized thermal adiabatic connection approach to estimating exchange-correlation entropy.
Tuesday, May 14, 2024 - 3:30pm
Aurora Pribram-Jones
UC Merced
RH 104