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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2601.01641 |
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| _version_ | 1866914233136971776 |
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| author | Giordano, Laurence Tan, Y. Stanley Cui, Zhi-Hao Sun, Chong |
| author_facet | Giordano, Laurence Tan, Y. Stanley Cui, Zhi-Hao Sun, Chong |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2601_01641 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Ab initio quantum embedding at finite temperature with density matrix embedding theory Giordano, Laurence Tan, Y. Stanley Cui, Zhi-Hao Sun, Chong Computational Physics 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. |
| title | Ab initio quantum embedding at finite temperature with density matrix embedding theory |
| topic | Computational Physics |
| url | https://arxiv.org/abs/2601.01641 |