期刊
PHYSICAL REVIEW LETTERS
卷 109, 期 18, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.109.186404
关键词
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资金
- U.S. Department of Energy, Office of Science [DE-FG02-07ER46432]
- Computational Materials Science Network [DE-SC0006613]
- U.S. Department of Energy (DOE) [DE-SC0006613] Funding Source: U.S. Department of Energy (DOE)
We introduce density matrix embedding theory (DMET), a quantum embedding theory for computing frequency-independent quantities, such as ground-state properties, of infinite systems. Like dynamical mean-field theory, DMET maps the bulk interacting system to a simpler impurity model and is exact in the noninteracting and atomic limits. Unlike dynamical mean-field theory, DMET is formulated in terms of the frequency-independent local density matrix, rather than the local Green's function. In addition, it features a finite, algebraically constructible bath of only one bath site per impurity site, with no bath discretization error. Frequency independence and the minimal bath make DMET a computationally simple and efficient method. We test the theory in the one-dimensional and two-dimensional Hubbard models at and away from half filling, and we find that compared to benchmark data, total energies, correlation functions, and metal-insulator transitions are well reproduced, at a tiny computational cost.
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