Ab initio quantum embedding at finite temperature with density matrix embedding theory
Abstract
We present a finite-temperature extension of density matrix embedding theory (FT-DMET) for realistic crystalline systems. We describe a practical framework for constructing extended bath orbitals, solving the embedding problem, and performing DMET self-consistency at finite temperature. To reduce computational cost, we introduce strategies based on mutual-information-guided bath truncation, controlled treatment of the thermal electron number without explicit optimization, and the use of low-temperature impurity solvers and one-shot FT-DMET in the low-temperature regime. We apply this approach to periodic hydrogen chains and square lattices to characterize their finite-temperature phases. We observe the Pomeranchuk-like effect in one dimension and enhanced stability of long-range order in two dimensions.
Fields of Study & Subjects
Quantum many-body systems
Physics of Superconductivity and Magnetism
Topological Materials and Phenomena
Publication details
- Journal / source
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Volume
- 164
- Issue
- 15
- Publication date
- 15 April 2026
- Language
- EN