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arXiv:1304.1273 · New Journal of Physics

Enhanced pair correlation functions in the two-dimensional Hubbard model

Takashi Yanagisawa

Published Mar 11, 2013• 26 citations
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Abstract

In this study we have computed the pair correlation functions in the two-dimensional Hubbard model using a quantum Monte Carlo method. We employ a new diagonalization algorithm in the quantum Monte Carlo method which is free from the negative sign problem. We show that the d-wave pairing correlation function is indeed enhanced slightly for the positive on-site Coulomb interaction U when doping away from the half-filling. When the system size becomes large, the pair correlation function P d increases for U > 0 compared to the non-interacting case, while P d is suppressed for U > 0 when the system size is small. The enhancement ratio P d [ U ]/ P d [ U = 0] will give a criterion on the existence of superconductivity. The ratio P d [ U ]/ P d [ U = 0] increases almost linearly ∝ L when the system size L × L is increased. This increase is a good indication of the existence of a superconducting phase in the two-dimensional Hubbard model. There is, however, no enhancement of pair correlation functions in the half-filled case, which indicates the absence of superconductivity without hole doping.

DOI
10.1088/1367-2630/15/3/033012

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In this study we have computed the pair correlation functions in the two-dimensional Hubbard model using a quantum Monte Carlo method. We employ a new diagonalization algorithm in the quantum Monte Carlo method which is free from the negative sign problem. We show that the d-wave pairing correlation function is indeed enhanced slightly for the positive on-site Coulomb interaction U when doping away from the half-filling. When the system size becomes large, the pair correlation function P d increases for U > 0 compared to the non-interacting case, while P d is suppressed for U > 0 when the system size is small. The enhancement ratio P d [ U ]/ P d [ U = 0] will give a criterion on the existence of superconductivity. The ratio P d [ U ]/ P d [ U = 0] increases almost linearly ∝ L when the system size L × L is increased. This increase is a good indication of the existence of a superconducting phase in the two-dimensional Hubbard model. There is, however, no enhancement of pair correlation functions in the half-filled case, which indicates the absence of superconductivity without hole doping.
We investigate the ground-state properties of the two-dimensional Hubbard model, based on the off-diagonal wave function variational Monte Carlo method. We use an optimized wave function that is improved from an initial one-body wave function by multiplying by multiple correlation operators that are given by the form of exp(−S-S−S)-type where SSS is a suitable operator. We examine the inhomogeneous ground state at near 1/8 doping in the strongly correlated region where the on-site Coulomb interaction is larger than the bandwidth. The ddd-wave superconductivity with a spatially oscillating gap function can coexist with the charge ordering in the ground state without magnetic ordering, and superconducting condensation energy increases by this coexistence. We also show the ddd-wave pair correlation function as a function of lattice sites. The correlation function indicates that the long-range superconducting order indeed exists, and also that the strong electron correlation suppresses the pair correlation function.
Using Monte Carlo simulations, we have studied the question of phase separation and pairing in the doped two-dimensional Hubbard model. For a range of U/t values greater than as well as less than the bandwidth, we find no evidence for phase separation when the system is doped away from half filling. In agreement with previous work, we find that the d-wave and extended s-wave pairing correlations are enhanced by the interaction vertex but that none of the eight different pairing correlations that we studied increases as a function of lattice size. We have also examined the dependence of the kinetic energy, which determines the total optical spectral weight, on U/t and filling 〈n〉.
The possibility of superconductivity in the ground state of the two-dimensional Hubbard model was investigated by means of the variational Monte Carlo method. With slight hole doping on the 6 ×6 and 10 ×10 lattices, a clear minimum was obtained on the curve of the total energy versus the amplitude of the d -wave gap function for large on-site Coulomb energies. Superconducting pair correlations were observed to be well developed. The-next-nearest-neighbor transfer was found to appreciably affect the minimum depth.
Quantum Monte Carlo is used to investigate the possibility of ${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$ superconductivity in the two-dimensional repulsive Hubbard model. A small energy scale relevant to possible pairing requires a care [i.e., sufficiently small level separation between the kkk points $(\ensuremath{\delta}k,\ensuremath{\pi}\ensuremath{-}\ensuremath{\delta}{k}^{\ensuremath{'}})$ and $(\ensuremath{\pi}\ensuremath{-}\ensuremath{\delta}{k}^{\ensuremath{'}\ensuremath{'}},\ensuremath{\delta}{k}^{\ensuremath{'}\ensuremath{'}\ensuremath{'}})$ with small $\ensuremath{\delta}k$'s] to detect enhanced correlations in finite-size studies, as motivated from a previous study on Hubbard ladders. Our calculation indeed detects long-tailed enhancements in the ${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$ pairing correlation when the system is near, but not exactly at, half-filling.
We apply recently developed smooth boundary conditions to the quantum Monte Carlo simulation of the two-dimensional Hubbard model. At half-filling, where there is no sign problem, we show that the thermodynamic limit is reached more rapidly with smooth rather than with periodic or open boundary conditions. Away from half-filling, where ordinarily the simulation cannot be carried out at low temperatures due to the existence of the sign problem, we show that smooth boundary conditions allow us to reach significantly lower temperatures. We examine pairing correlation functions away from half-filling in order to determine the possible existence of a superconducting state. On a 10\ifmmode\times\else\texttimes\fi{}10 lattice for U=4U=4U=4, at a filling of 〈n〉=0.87〈n〉=0.87〈n〉=0.87 and an inverse temperature of $\ensuremath{\beta}=10$, we find enhancement of the ddd-wave correlations with respect to the noninteracting case, a possible sign of ddd-wave superconductivity.
Quantum Monte Carlo simulations are used to explore the phase diagram of the negative-U Hubbard model. As the system is doped away from half filling, 〈n〉=1, the s-wave pair-field correlations are enhanced and the charge-density-wave correlations suppressed. There is no indication of phase separation. Away from half filling, the pair-field correlations are consistent with Kosterlitz-Thouless scaling and a finite Tc{\mathit{T}}_{\mathit{c}}Tc​ which peaks near 〈n〉=1 but vanishes at exactly half filling.