Sarina Sutter - Reduced Density Matrix Functional Theory for Canonical Ensemble in Finite Basis Set
Presenter
April 1, 2025
Abstract
Recorded 01 April 2025. Sarina Sutter of Vrije Universiteit presents "Reduced Density Matrix Functional Theory for the Canonical Ensemble in Finite Basis Set" at IPAM's Optimal Transport for Density Operators: Theory and Numerics Workshop.
Abstract: In this talk we want to study one-body reduced density-matrix functional theory for the canonical ensemble in a finite basis set at elevated temperature. Inclusion of temperature guarantees differentiability of the universal functional by occupying all states and additionally not fully occupying the states in a fermionic system. We use convexity of the universal functional and invertibility of the potential-to-1RDM map to show that the subgradient contains only one element which is equivalent to differentiability. This allows us to characterise the v-representable 1RDMs in this setting.
Learn more online at: https://www.ipam.ucla.edu/programs/workshops/workshop-i-optimal-transport-for-density-operators-theory-and-numerics/?tab=schedule