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Journal of the Physical Society of Japan

Variational Monte-Carlo Studies of Hubbard Model. II

Hisatoshi Yokoyama, Hiroyuki Shiba

Published Oct 15, 1987• 153 citations
Publisher

Abstract

As a continuation of a previous paper [J. Phys. Soc. Jpn. 56 (1987) 1490], the variational Monte-Carlo method is extended to include the antiferromagnetic long-range order. The theory is based on the Gutzwiller-type correlation factor and its effect is exactly taken into account by the Monte-Carlo procedure. An application is made to the half-filled-band case of one-dimensional lattice (50 sites), two-dimensional square lattice (up to 20×20 sites) and three-dimensional simple cubic lattice (6×6×6 sites). The result is qualitatively different from previous studies relying on the random-phase-type "Gutzwiller approximation." The variational energy for two and three dimensions is favorably compared with Hirsch's quantum Monte-Carlo data.

DOI
10.1143/jpsj.56.3582

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As a continuation of a previous paper [J. Phys. Soc. Jpn. 56 (1987) 1490], the variational Monte-Carlo method is extended to include the antiferromagnetic long-range order. The theory is based on the Gutzwiller-type correlation factor and its effect is exactly taken into account by the Monte-Carlo procedure. An application is made to the half-filled-band case of one-dimensional lattice (50 sites), two-dimensional square lattice (up to 20×20 sites) and three-dimensional simple cubic lattice (6×6×6 sites). The result is qualitatively different from previous studies relying on the random-phase-type "Gutzwiller approximation." The variational energy for two and three dimensions is favorably compared with Hirsch's quantum Monte-Carlo data.
We propose a Monte Carlo method, which is a hybrid method of the quantum Monte Carlo method and variational Monte Carlo theory, to study the Hubbard model. The theory is based on the off-diagonal and the Gutzwiller type correlation factors which are taken into account by a Monte Carlo algorithm. In the 4x4 system our method is able to reproduce the exact results obtained by the diagonalization. An application is given to investigate the half-filled band case of two-dimensional square lattice. The energy is favorably compared with quantum Monte Carlo data.
New variational wave functions are introduced to describe the Hubbard model in strong correlation. Intersite correlation (or Jastrow) factors are taken into account beyond the Gutzwiller wave function (GF). A study is made on the one-dimensional lattice and the two-dimensional square lattice at half-filling as well as less-than-half-filling. Much improvement can be achieved thereby in the description of physical quantities such as the momentum distribution and spin and charge density correlation functions. In addition, the ground state energy is lowered appreciably compared with the GF. In this connection, the Mott-Hubbard-type metal-insulator transition is also re-examined.
A variational Monte-Carlo method, which is a combination of the variational theory and the Monte-Carlo technique is proposed to study the Hubbard model with the Gutzwiller's wave function. An application is made to one-, two-, and three-dimensional models having sites up to 216 (6×6×6) and arbitrary values of U / t (on-site repulsion U and hopping integral t ). Contrary to resorting to the Gutzwiller approximation, it provides a virtually exact way to carry out the Gutzwiller-type variational theory and opens up a possibility of further development.
The Gutzwiller wave function for the three-band Hubbard model on a two-dimensional CuO2{\mathrm{CuO}}_{2}CuO2​ plane is studied by using the variational Monte Carlo (VMC) method in the limit Ud{\mathit{U}}_{\mathit{d}}Ud​\ensuremath{\rightarrow}\ensuremath{\infty}, where Ud{\mathit{U}}_{\mathit{d}}Ud​ is the Coulomb repulsion between holes on a Cu site. The VMC results for the energy and the fraction of d holes are compared with those of the Rice-Ueda type Gutzwiller approximation (GA). The difference between the VMC and the GA results are most pronounced at half-filling, and away from half-filling the two results agree well in both the hole-doped and the electron-doped cases. The doping dependence of the momentum distribution function is also studied.
We investigate the ground state properties of the one- and the two-dimensional Hubbard models using a new variational Monte Carlo method. By generalizing the Gutzwiller variational wave function (GF) to take into account an off-diagonal intersite correlation, we examine the metal-insulator transition mechanism at the half filling. As Kaplan et al. first pointed out, the binding mechanism between doubly occupied sites and empty sites plays a crucial role for this transition; we confirm this by examining the real space correlation function between these two kinds of sites. Results for the spin and the charge structure factors are presented as well as the momentum distribution function and are discussed in connection with the pairing effect. We also find that in less-than half filling, the improvements of the structure factors at 2 k F are realized as compared with GF results.
We use a variational Monte Carlo method (VMC) and a quantum Monte Carlo method to study the two-dimensional half-filled Hubbard model. We use the Gutzwiller wave function as a trial wave function in VMC and measure energy, correlation functions, and momentum distribution for lattices up to 12\ifmmode\times\else\texttimes\fi{}12 sites. We then use a Monte Carlo algorithm to study the Hubbard model with the same boundary conditions as in VMC at very low temperatures. By comparing the results from these two methods, we assess the accuracy of the Gutzwiller wave function as a representation of the ground state of the Hubbard model. Major differences are found, implying that the Gutzwiller wave function is not a useful approximation to the ground state of the Hubbard model in two dimensions.