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Molecular crystals and liquid crystals science technology. Section A, Molecular crystals and liquid crystals/Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals

Resonating Hartree-Fock Theory of a One Dimensional Electronic System

Shoji Yamamoto, Akira Takahash, Hideo Fukutome

Published Jun 1, 1992• 0 citations
Publisher

Abstract

The electronic structure of the one dimensional (1D) Hubbard model is calculated by the resonationg Hartree-Fock (Res HF) method. As local fluctuations in the spin density wave (SDW) in the half filled case, we consider a soliton-antisoliton pair making quantum translational and breathing motions, i.e, breathers. The breather explains 76.5% (U = 3) and 70.1% (U = 4) of the ground state correlation energy, which is better than the result of the Gutzwiller method, and gives low energy excited states with the symmetries and energetic ordering characteristic in polyenes. The fluctuations by the breather also explain the spin and density correlations.

DOI
10.1080/10587259208028764

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Physical Review B•Dec 7, 2011•4 citations
The electronic structure of the one dimensional (1D) Hubbard model is calculated by the resonationg Hartree-Fock (Res HF) method. As local fluctuations in the spin density wave (SDW) in the half filled case, we consider a soliton-antisoliton pair making quantum translational and breathing motions, i.e, breathers. The breather explains 76.5% (U = 3) and 70.1% (U = 4) of the ground state correlation energy, which is better than the result of the Gutzwiller method, and gives low energy excited states with the symmetries and energetic ordering characteristic in polyenes. The fluctuations by the breather also explain the spin and density correlations.
The electronic structure of the one dimensional Hubbard model is calculated by the resonating Hartree-Fock (HF) method. Solitons in the spin density wave (SDW) order parameter (OP) make translational bands with a lot of high harmonics. Their effective masses are about 0.1 of the electron mass, so that they are potentially good charge or spin carriers. We consider diradical and zwitterionic breathers, which consist of a neutral and charged soliton-antisoliton pair, respectively, making quantum translational and breathing motions, as local quantum fluctuations in the SDW in the half filled case. The stabilization of the ground state by the resonationg breathers amounts to 76.5% ( U =3) and 70.1% ( U =4) of the correlation energy. This is better than the result of the Gutzwiller method. The fluctuations by breathers explain the rapid decrease of the spin correlation function in short distances and give also low energy excited states with the symmetries and energetic ordering 3 B < 1 A < 1 B that are characteristic in polyenes.
The electronic structure of the strongly correlated one dimensional Hubbard model is calculated by the resonating Hartree-Fock (Res HF) method. In the strong correlation regime with the Coulomb repulsion U >∼6, SDW solitons localize almost on the central two sites and only one kind of neutral soliton pair has a much smaller energy than the other pairs. As quantum fluctuations in a periodic chain with 12 sites, we consider up to three diradical breathers consisting of the low energy neutral soliton pair. The Res HF ground state can explain 77.8% ( U =6) and 80.1% ( U =8) of the exact correlation energy. This is much better than the Gutzwiller method to use the SDW as the reference state that explains about 50% of the correlation energy. The breather fluctuations explain the rapid decreases in the short distance of the spin and staggered spin correlation functions. Other correlation functions and the excited states due to the quantum fluctuations are studied.
Electronic structures of low lying excited states in the 1D bond alternated Hubbard model are investigated using the resonating Hartree-Fock method. In homopolar states with the wave vector k =0, main units of quantum fluctuations (QF's) are two kinds of SDW neutral solitons whose centers are on a long bond and a short bond, respectively, and magnon fragments. QF's in ionic states contain charged defects such as SDW charged solitons and polarons as well as homopolar ones. The charge, spin and singlet pair correlation functions of the excited states show different correlation structures due to different QF's. The QF's are not spatially scaled but quantum motions of defects give constant correlation energy per site. The lowest singlet and triplet collective excitations have dispersions with gaps. Their QF's are k -dependent and scaled density wave like oscillations. A part of the QF's looks like unscaled SDW defects.
Quantum fluctuations in the one dimensional half filled Hubbard model are investigated with the resonating Hartree-Fock method with the orbital optimization. The optimized Slater determinants include an inhomo-geneous spin density wave and configurations accommodating some neutral soliton pairs. The short and long range spin orders are destroyed by quantum translational and breathing motions of soliton pairs and gapless Gaussian type fluctuations, respectively. Our calculation suggests that the lowest singlet and triplet excitation branches are the translational modes of breathing neutral soliton pairs dressed with the Gaussian type fluctuations.
Effects of the on-site electron-electron Coulomb interaction U on bond alternation in the one dimensional half filled Hubbard model are studied by the resonating Hartree-Fock method. Two kinds of SDW neutral solitons S 0 A and S 0 B exist in a bond alternated lattice which are centered at a long bond and a short bond, respectively. S 0 A enhances but S 0 B suppresses the alternating bond order (ABO) due to bond alternation. Quantum fluctuations in the ground state involve more S 0 A 's than S 0 B 's because the former has lower energy than the latter with increasing bond alternation so that they enhance the ABO in the true ground state and consequently the bond alternation. The spin and singlet pair correlation functions show that electrons tend to make singlet pairs on nearest neighbor short bonds even from small U 's and small bond alternations.
Magnetic structures of the two-dimensional Hubbard model on a uniform triangular lattice are investigated from the viewpoint of quantum fluctuations. First, possible spin density wave (SDW) solutions in the unrestricted Hartree-Fock approximation are group theoretically classified for the ordering vectors of Q1=(Ga+Gb)/4{\mathbf{Q}}_{1}=({\mathbf{G}}_{a}+{\mathbf{G}}_{b})/4Q1​=(Ga​+Gb​)/4, Q2=C3+Q1{\mathbf{Q}}_{2}={C}_{3}^{+}{\mathbf{Q}}_{1}Q2​=C3+​Q1​, and ${\mathbf{Q}}_{3}={C}_{3}^{\ensuremath{-}}{\mathbf{Q}}_{1}$. Then, to include the electron correlation effects efficiently, we apply the resonating Hartree-Fock method. It is shown that the spin fluctuations in the metallic ground state at $U/t\ensuremath{\sim}4.5$ are reasonably described as hybridization of two different SDW states obtained by the group theoretical classification and their low-energy excited states. These fluctuations make the long-range magnetic order significantly reduced in the correlated ground state.