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  Natural-orbital impurity solver and projection approach for Green's functions

Lu, Y., Cao, X., Hansmann, P., & Haverkort, M. W. (2019). Natural-orbital impurity solver and projection approach for Green's functions. Physical Review B, 100(11): 115134, pp. 1-9. doi:10.1103/PhysRevB.100.115134.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0004-DBAF-1 Version Permalink: http://hdl.handle.net/21.11116/0000-0004-DBB1-D
Genre: Journal Article

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Lu, Y.1, Author
Cao, X.1, Author
Hansmann, P.2, Author              
Haverkort, M. W.1, Author
Affiliations:
1External Organizations, ou_persistent22              
2Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863445              

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 Abstract: We extend a previously proposed rotation and truncation scheme to optimize quantum Anderson impurity calculations with exact diagonalization [Y. Lu, M. Hoppner, O. Gunnarsson, and M. W. Haverkort, Phys. Rev. B 90, 085102 (2014)] to density-matrix renormalization group (DMRG) calculations. The method reduces the solution of a full impurity problem with virtually unlimited bath sites to that of a small subsystem based on a natural impurity orbital basis set. The later is solved by DMRG in combination with a restricted-active-space truncation scheme. The method allows one to compute Green's functions directly on the real frequency or time axis. We critically test the convergence of the truncation scheme using a one-band Hubbard model solved in the dynamical mean-field theory. The projection is exact in the limit of both infinitely large and small Coulomb interactions. For all parameter ranges, the accuracy of the projected solution converges exponentially to the exact solution with increasing subsystem size.

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Language(s): eng - English
 Dates: 2019-09-162019-09-16
 Publication Status: Published in print
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 100 (11) Sequence Number: 115134 Start / End Page: 1 - 9 Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008