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Research PaperResearchia:202601.04e03702

Ab initio quantum embedding at finite temperature with density matrix embedding theory

Laurence Giordano

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-temp...

Submitted: January 4, 2026Subjects: Physics; Physics

Description / Details

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.

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Date:
Jan 4, 2026
Topic:
Physics
Area:
Physics
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