Orbital-selective Mott phases of a one-dimensional three-orbital Hubbard model studied using computational techniques

Liu, Guangkun; Kaushal, Nitin; Liu, Shaozhi; Bishop, Christopher B.; Wang, Yan; Johnston, Steve; Alvarez, Gonzalo; Moreo, Adriana; Dagotto, Elbio R.

doi:10.1103/PhysRevE.93.063313

Title: Orbital-selective Mott phases of a one-dimensional three-orbital Hubbard model studied using computational techniques

Journal Article · Fri Jun 24 00:00:00 EDT 2016 · Physical Review E

DOI:https://doi.org/10.1103/PhysRevE.93.063313· OSTI ID:1271892

Liu, Guangkun ^[1]; Kaushal, Nitin ^[2]; Liu, Shaozhi ^[3]; Bishop, Christopher B. ^[2]; Wang, Yan ^[3]; Johnston, Steve ^[3]; Alvarez, Gonzalo ^[4]; Moreo, Adriana ^[2]; Dagotto, Elbio R. ^[2]

Univ. of Tennessee, Knoxville, TN (United States); Beijing Normal University, Beijing (China)
Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Tennessee, Knoxville, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

A recently introduced one-dimensional three-orbital Hubbard model displays orbital-selective Mott phases with exotic spin arrangements such as spin block states [J. Rincón et al., Phys. Rev. Lett. 112, 106405 (2014)]. In this paper we show that the constrained-path quantum Monte Carlo (CPQMC) technique can accurately reproduce the phase diagram of this multiorbital one-dimensional model, paving the way to future CPQMC studies in systems with more challenging geometries, such as ladders and planes. The success of this approach relies on using the Hartree-Fock technique to prepare the trial states needed in CPQMC. In addition, we study a simplified version of the model where the pair-hopping term is neglected and the Hund coupling is restricted to its Ising component. The corresponding phase diagrams are shown to be only mildly affected by the absence of these technically difficult-to-implement terms. This is confirmed by additional density matrix renormalization group and determinant quantum Monte Carlo calculations carried out for the same simplified model, with the latter displaying only mild fermion sign problems. Lastly, we conclude that these methods are able to capture quantitatively the rich physics of the several orbital-selective Mott phases (OSMP) displayed by this model, thus enabling computational studies of the OSMP regime in higher dimensions, beyond static or dynamic mean-field approximations.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Joint Institute for Computational Sciences (JICS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1271892

Alternate ID(s):: OSTI ID: 1259333

Journal Information:: Physical Review E, Vol. 93, Issue 6; ISSN 2470-0045

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 14 works

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