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Efficient simulation of moiré materials using the density matrix renormalization group

Tomohiro Soejima (副島智大), Daniel E. Parker, Nick Bultinck, Johannes Hauschild, and Michael P. Zaletel
Phys. Rev. B 102, 205111 – Published 11 November 2020

Abstract

We present an infinite density-matrix renormalization group (DMRG) study of an interacting continuum model of twisted bilayer graphene (tBLG) near the magic angle. Because of the long-range Coulomb interaction and the large number of orbital degrees of freedom, tBLG is difficult to study with standard DMRG techniques—even constructing and storing the Hamiltonian already poses a major challenge. To overcome these difficulties, we use a recently developed compression procedure to obtain a matrix product operator representation of the interacting tBLG Hamiltonian which we show is both efficient and accurate even when including the spin, valley, and orbital degrees of freedom. To benchmark our approach, we focus mainly on the spinless, single-valley version of the problem where, at half filling, we find that the ground state is a nematic semimetal. Remarkably, we find that the ground state is essentially a k-space Slater determinant, so that Hartree-Fock and DMRG give virtually identical results for this problem. Our results show that the effects of long-range interactions in magic angle graphene can be efficiently simulated with DMRG and open up a new route for numerically studying strong correlation physics in spinful, two-valley tBLG, and other moiré materials in future work.

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  • Received 21 September 2020
  • Revised 24 October 2020
  • Accepted 26 October 2020

DOI:https://doi.org/10.1103/PhysRevB.102.205111

©2020 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Tomohiro Soejima (副島智大)1,*, Daniel E. Parker1,*, Nick Bultinck1,2, Johannes Hauschild1, and Michael P. Zaletel1,3

  • 1Department of Physics, University of California, Berkeley, California 94720, USA
  • 2Department of Physics, Ghent University, 9000 Ghent, Belgium
  • 3Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

  • *These two authors contributed equally.

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Issue

Vol. 102, Iss. 20 — 15 November 2020

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