<i>Ab initio</i> quantum embedding at finite temperature with density matrix embedding theory

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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Publication Details

Journal
The Journal of Chemical Physics
Published
2026-04-15
DOI
https://doi.org/10.1063/5.0320965
Primary Topic
Quantum many-body systems
Type
article
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article

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

Laurence W. Giordano, Zhi‐Hao Cui, Chong Sun, Y. Stanley Tan
The Journal of Chemical Physics
Quantum many-body systems
article

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

Laurence W. Giordano, Zhi‐Hao Cui, Chong Sun, Y. Stanley Tan
article en

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.

The Journal of Chemical PhysicsVol. 164(15)
Rutgers, The State University of New Jersey (US), Environmental and Occupational Health Sciences Institute (US), Columbia University (US)
Openalex Percentile: Top 14%
Quantum many-body systems
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