Unveiling the Finite Temperature Physics of Hydrogen Chains via Auxiliary Field Quantum Monte Carlo

Abstract

The ability to accurately predict the finite temperature properties of realistic quantum solids is central to uncovering new phases and engineering materials with novel properties. Nonetheless, there remain comparatively few many-body techniques capable of elucidating the finite temperature physics of solids from first principles. In this work, we take a significant step towards developing such a technique by generalizing our previous, fully ab initio finite temperature Auxiliary Field Quantum Monte Carlo (FT-AFQMC) method to model periodic solids and employing it to uncover the finite temperature physics of periodic hydrogen chains. Based upon our calculations of these chains' many-body thermodynamic quantities and correlation functions, we outline their metal-insulator and magnetic ordering as a function of both H-H bond distance and temperature. At low temperatures approaching the ground state, we observe both metal-insulator and ferromagnetic-antiferromagnetic crossovers at bond lengths between 0.5 and 0.75 {\AA}. We then demonstrate how this low-temperature ordering evolves into a metallic phase with decreasing magnetic order at higher temperatures. By comparing the features we observe to those previously seen in one-dimensional, half-filled Hubbard models at finite temperature and in ground state hydrogen chains, interestingly, we identify signatures of the Pomeranchuk effect in hydrogen chains for the first time and show that spin and charge excitations that typically arise at distinct temperatures in the Hubbard model are indistinguishably coupled in these systems. Beyond qualitatively revealing the many-body phase behavior of hydrogen chains, our efforts shed light on the further theoretical developments that will be required to construct the phase diagrams of the more complex transition metal, lanthanide, and actinide solids of longstanding interest to physicists.