Orbitalselective Mott phases of a onedimensional threeorbital Hubbard model studied using computational techniques
A recently introduced onedimensional threeorbital Hubbard model displays orbitalselective 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 constrainedpath quantum Monte Carlo (CPQMC) technique can accurately reproduce the phase diagram of this multiorbital onedimensional 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 HartreeFock technique to prepare the trial states needed in CPQMC. In addition, we study a simplified version of the model where the pairhopping 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 difficulttoimplement 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 orbitalselective Mott phases (OSMP) displayed by this model, thus enabling computational studies of the OSMP regimemore »
 Authors:

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 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)
 Publication Date:
 Grant/Contract Number:
 AC0500OR22725
 Type:
 Accepted Manuscript
 Journal Name:
 Physical Review E
 Additional Journal Information:
 Journal Volume: 93; Journal Issue: 6; Journal ID: ISSN 24700045
 Publisher:
 American Physical Society (APS)
 Research Org:
 Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Joint Institute for Computational Sciences (JICS)
 Sponsoring Org:
 USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC22)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 97 MATHEMATICS AND COMPUTING; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
 OSTI Identifier:
 1271892
 Alternate Identifier(s):
 OSTI ID: 1259333
Liu, Guangkun, Kaushal, Nitin, Liu, Shaozhi, Bishop, Christopher B., Wang, Yan, Johnston, Steve, Alvarez, Gonzalo, Moreo, Adriana, and Dagotto, Elbio R.. Orbitalselective Mott phases of a onedimensional threeorbital Hubbard model studied using computational techniques. United States: N. p.,
Web. doi:10.1103/PhysRevE.93.063313.
Liu, Guangkun, Kaushal, Nitin, Liu, Shaozhi, Bishop, Christopher B., Wang, Yan, Johnston, Steve, Alvarez, Gonzalo, Moreo, Adriana, & Dagotto, Elbio R.. Orbitalselective Mott phases of a onedimensional threeorbital Hubbard model studied using computational techniques. United States. doi:10.1103/PhysRevE.93.063313.
Liu, Guangkun, Kaushal, Nitin, Liu, Shaozhi, Bishop, Christopher B., Wang, Yan, Johnston, Steve, Alvarez, Gonzalo, Moreo, Adriana, and Dagotto, Elbio R.. 2016.
"Orbitalselective Mott phases of a onedimensional threeorbital Hubbard model studied using computational techniques". United States.
doi:10.1103/PhysRevE.93.063313. https://www.osti.gov/servlets/purl/1271892.
@article{osti_1271892,
title = {Orbitalselective Mott phases of a onedimensional threeorbital Hubbard model studied using computational techniques},
author = {Liu, Guangkun and Kaushal, Nitin and Liu, Shaozhi and Bishop, Christopher B. and Wang, Yan and Johnston, Steve and Alvarez, Gonzalo and Moreo, Adriana and Dagotto, Elbio R.},
abstractNote = {A recently introduced onedimensional threeorbital Hubbard model displays orbitalselective 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 constrainedpath quantum Monte Carlo (CPQMC) technique can accurately reproduce the phase diagram of this multiorbital onedimensional 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 HartreeFock technique to prepare the trial states needed in CPQMC. In addition, we study a simplified version of the model where the pairhopping 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 difficulttoimplement 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 orbitalselective Mott phases (OSMP) displayed by this model, thus enabling computational studies of the OSMP regime in higher dimensions, beyond static or dynamic meanfield approximations.},
doi = {10.1103/PhysRevE.93.063313},
journal = {Physical Review E},
number = 6,
volume = 93,
place = {United States},
year = {2016},
month = {6}
}