<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.
Authors
- Laurence W. Giordano (ORCID: https://orcid.org/0000-0002-4624-4444)
- Zhi‐Hao Cui (ORCID: https://orcid.org/0000-0002-7389-4063)
- Chong Sun (ORCID: https://orcid.org/0000-0002-8299-9094)
- Y. Stanley Tan
Institutions
- Rutgers, The State University of New Jersey (US)
- Environmental and Occupational Health Sciences Institute (US)
- Columbia University (US)
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
- Field-Weighted Citation Impact
- 0.00