Approximating quantum thermodynamic properties using DFT

Abstract

The fabrication, utilisation, and efficiency of quantum technology devices rely on a good understanding of quantum thermodynamic properties. Many-body systems are often used as hardware for these quantum devices, but interactions between particles make the complexity of related calculations grow exponentially with the system size. Here we explore and systematically compare 'simple' and 'hybrid' approximations to the average work and entropy variation built on static density functional theory concepts. These approximations are computationally cheap and could be applied to large systems. We exemplify them considering driven one-dimensional Hubbard chains and show that, for 'simple' approximations and low to medium temperatures, it pays to consider a good estimate of the Kohn-Sham Hamiltonian to approximate the driving Hamiltonian. Our results confirm that a 'hybrid' approach, requiring a very good approximation of the initial and, for the entropy, final states of the system, provides great improvements. This approach should be particularly efficient when many-body effects are not increased by the driving Hamiltonian.