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Generation and Coherent Control of Pulsed Quantum Frequency Combs
Published on: June 8, 2018
Ab initio quantum embedding at finite temperature with density matrix embedding theory
Laurence W Giordano1, Y Stanley Tan1, Zhi-Hao Cui2
1Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA.
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.
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