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arXiv:1607.06293 · Journal of Physics Condensed Matter

Spin-charge transformation of lattice fermion models: duality approach for diagrammatic simulation of strongly correlated systems

Johan Carlström

Published Jul 6, 2017• 11 citations
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Abstract

I derive a dual description of lattice fermions, specifically focusing on the t-J and Hubbard models, that allow diagrammatic techniques to be employed efficiently in the strongly correlated regime, as well as for systems with a restricted Hilbert space. These constructions are based on spin-charge transformation, where the lattice fermions of the original model are mapped onto spins and spin-less fermions. This mapping can then be combined with Popov-Fedotov fermionisation, where the spins are mapped onto lattice fermions with imaginary chemical potential. The resulting models do not contain any large expansion parameters, even for strongly correlated systems. Also, they exhibit dramatically smaller corrections to the density matrix from nonlinear terms in the Hamiltonian. The combination of these two properties means that they can be addressed with diagrammatic methods, including simulation techniques based on stochastic sampling of diagrammatic expansions.

DOI
10.1088/1361-648x/aa7e1b

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I derive a dual description of lattice fermions, specifically focusing on the t-J and Hubbard models, that allow diagrammatic techniques to be employed efficiently in the strongly correlated regime, as well as for systems with a restricted Hilbert space. These constructions are based on spin-charge transformation, where the lattice fermions of the original model are mapped onto spins and spin-less fermions. This mapping can then be combined with Popov-Fedotov fermionisation, where the spins are mapped onto lattice fermions with imaginary chemical potential. The resulting models do not contain any large expansion parameters, even for strongly correlated systems. Also, they exhibit dramatically smaller corrections to the density matrix from nonlinear terms in the Hamiltonian. The combination of these two properties means that they can be addressed with diagrammatic methods, including simulation techniques based on stochastic sampling of diagrammatic expansions.
Using a dual representation of lattice fermion models that is based on spin-charge transformation and fermionization of the original description, I derive an algorithm for diagrammatic Monte Carlo simulation of strongly correlated systems. This scheme allows eliminating large expansion parameters, as well as large corrections to the density matrix that generally prevent diagrammatic methods from being efficient in this regime. As an example, I compute the filling factor for the Hubbard model at infinite on-site repulsion and compare the results to controllable data obtained from numerical linked-cluster expansion. I find excellent agreement between the two methods, as well as rapid convergence of the diagrammatic series. I also report results for the momentum distribution and kinetic energy of the electrons.
I derive a mapping of the Hubbard and t-J models onto a description in terms of spins and spin-less fermions. This transformation can be combined with the Fedotov-Popov fermionisation technique, where spin-1/2 systems are mapped onto two-component lattice fermions with imaginary chemical potential. The result is a generalisation of the Fedotov-Popov formulation to the case of finite doping that makes it possible to treat the Hubbard and t-J models as spin-models in the presence of a finite density of holes and doublons. While strongly interacting lattice fermions near half-filling is an extremely challenging problem, spin-systems can be efficiently treated with current simulation techniques.
Accurately describing many-body effects in multi-orbital systems remains a major challenge in theoretical condensed matter physics. At present, there is a significant methodological gap between the numerical tools used in ab initio computational materials science and those developed to study strong electronic correlations. The former can treat realistic, large-scale systems but typically neglect many-body effects, while the latter focus on simplified models with only a few degrees of freedom, as only such models can be solved accurately in the presence of strong interactions. The purpose of this thesis is to bridge these two approaches and establish a systematic theoretical framework for realistic correlated electronic materials. This involves a full-cycle methodology that begins with constructing ab initio interacting models from density-functional theory, solving them using dynamical mean-field theory to capture local correlations, and extending beyond to incorporate non-local collective electronic fluctuations. To this end, we introduce the "dual" approach to strong correlations, which includes the dual fermion, dual boson, and dual triply irreducible local expansion methods. The central idea of the dual theories is to shift the reference point of the conventional Feynman diagrammatic expansion from a non-interacting electronic system to an interacting but exactly solvable one. Integrating out this reference system recasts the expansion in an effective dual space, where all diagrammatic building blocks are renormalized by the corresponding impurity quantities. This procedure transforms a non-perturbative expansion in the original variables into a perturbative expansion in terms of dual fermionic and bosonic fields, exact in both the weak- and strong-coupling limits. In this thesis, we collect and systematize the major developments of dual techniques achieved to date.
We show that the Popov-Fedotov trick of mapping spin-1/2 lattice systems onto two-component fermions with imaginary chemical potential readily generalizes to bosons with a fixed (but not limited) maximal site occupation number as well as to fermionic Hamiltonians with various constraints on the site Fock states. In a general case, the mapping---fermionization---is on multicomponent fermions with many-body non-Hermitian interactions. Additionally, the fermionization approach allows one to convert large many-body couplings into single-particle energies, rendering the diagrammatic series free of large expansion parameters; the latter is essential for the efficiency and convergence of the diagrammatic Monte Carlo method.
Strongly-correlated fermion systems on a lattice have been a subject of intense focus in the field of condensed-matter physics. These systems are notoriously difficult to solve, even with state-of-the-art numerical methods, especially in regimes of parameters where degrees of freedom compete or cooperate at similar energy and length scales. Here, we introduce a spin-1 slave-particle technique to approximately treat the t-U-V-J fermionic model at arbitrary electron dopings in an economical manner. This formalism respectively maps the original charge and spin degrees of freedom into effective pseudo-spin and pseudo-fermion sectors, which are treated using a self-consistent cluster mean-field method. We study the phase diagram of the model under various conditions and report the appearance of charge and spin stripes within this formalism. These stripes are a consequence of the cluster mean-field treatment of the pseudo-particle sectors and have not been detected in previous slave-particle studies. The results obtained agree qualitatively well with what more reliable numerical methods capture.
The dual fermion approach provides a formally exact prescription for calculating properties of a correlated electron system in terms of a diagrammatic expansion around dynamical mean-field theory (DMFT). Most practical implementations, however, neglect higher-order interaction vertices beyond two-particle scattering in the dual effective action and further truncate the diagrammatic expansion in the two-particle scattering vertex to a leading-order or ladder-type approximation. In this work, we compute the dual fermion expansion for the two-dimensional Hubbard model including all diagram topologies with two-particle interactions to high orders by means of a stochastic diagrammatic Monte Carlo algorithm. We benchmark the obtained self-energy against numerically exact diagrammatic determinant Monte Carlo simulations to systematically assess convergence of the dual fermion series and the validity of these approximations. We observe that, from high temperatures down to the vicinity of the DMFT N\'eel transition, the dual fermion series converges very quickly to the exact solution in the whole range of Hubbard interactions considered ($4\ensuremath{\le}U/t\ensuremath{\le}12$), implying that contributions from higher-order vertices are small. As the temperature is lowered further, we observe slower series convergence, convergence to incorrect solutions, and ultimately divergence. This happens in a regime where magnetic correlations become significant. We find, however, that the self-consistent particle-hole ladder approximation yields reasonable and often even highly accurate results in this regime.