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arXiv:1311.3975 · Physical Review B

Valence bond distribution and correlation in bipartite Heisenberg antiferromagnets

David R. Schwandt, Fabien Alet, Masaki Oshikawa

Published Mar 19, 2014• 4 citations
arXivHTMLPDF

Abstract

Every singlet state of a quantum spin-$1/2$ system can be decomposed into a linear combination of valence bond basis states. The range of valence bonds within this linear combination as well as the correlations between them can reveal the nature of the singlet state and are key ingredients in variational calculations. In this work, we study the bipartite valence bond distributions and their correlations within the ground state of the Heisenberg antiferromagnet on bipartite lattices. In terms of field theory, this problem can be mapped to correlation functions near a boundary. In dimension $d\ensuremath{\ge}2$, a nonlinear $\ensuremath{\sigma}$ model analysis reveals that at long distances the probability distribution $P(\mathbf{r})$ of valence bond lengths decays as ${|r|}^{\ensuremath{-}d\ensuremath{-}1}$ and that valence bonds are uncorrelated. By a bosonization analysis, we also obtain $P(\mathbf{r})\ensuremath{\propto}{|r|}^{\ensuremath{-}d\ensuremath{-}1}$ in $d=1$ despite the different mechanism. On the other hand, we find that correlations between valence bonds are important even at large distances in $d=1$, in stark contrast to $d\ensuremath{\ge}2$. The analytical results are confirmed by high-precision quantum Monte Carlo simulations in $d=1$, 2, and 3. We develop a single-projection loop variant of the valence bond projection algorithm, which is well designed to compute valence bond probabilities and for which we provide algorithmic details.

DOI
10.1103/physrevb.89.104416

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Every singlet state of a quantum spin-1/21/21/2 system can be decomposed into a linear combination of valence bond basis states. The range of valence bonds within this linear combination as well as the correlations between them can reveal the nature of the singlet state and are key ingredients in variational calculations. In this work, we study the bipartite valence bond distributions and their correlations within the ground state of the Heisenberg antiferromagnet on bipartite lattices. In terms of field theory, this problem can be mapped to correlation functions near a boundary. In dimension d\ensuremath≥2d\ensuremath{\ge}2d\ensuremath≥2, a nonlinear \ensuremathσ\ensuremath{\sigma}\ensuremathσ model analysis reveals that at long distances the probability distribution P(r)P(\mathbf{r})P(r) of valence bond lengths decays as ∣r∣\ensuremath−d\ensuremath−1{|r|}^{\ensuremath{-}d\ensuremath{-}1}∣r∣\ensuremath−d\ensuremath−1 and that valence bonds are uncorrelated. By a bosonization analysis, we also obtain P(r)\ensuremath∝∣r∣\ensuremath−d\ensuremath−1P(\mathbf{r})\ensuremath{\propto}{|r|}^{\ensuremath{-}d\ensuremath{-}1}P(r)\ensuremath∝∣r∣\ensuremath−d\ensuremath−1 in d=1d=1d=1 despite the different mechanism. On the other hand, we find that correlations between valence bonds are important even at large distances in d=1d=1d=1, in stark contrast to d\ensuremath≥2d\ensuremath{\ge}2d\ensuremath≥2. The analytical results are confirmed by high-precision quantum Monte Carlo simulations in d=1d=1d=1, 2, and 3. We develop a single-projection loop variant of the valence bond projection algorithm, which is well designed to compute valence bond probabilities and for which we provide algorithmic details.
We study a variational wave function for the ground state of the two-dimensional S=1∕2S=1∕2S=1∕2 Heisenberg antiferromagnet in the valence bond basis. The expansion coefficients are products of amplitudes h(x,y)h(x,y)h(x,y) for valence bonds connecting spins separated by (x,y)(x,y)(x,y) lattice spacings. In contrast to previous studies, in which a functional form for h(x,y)h(x,y)h(x,y) was assumed, we here optimize all the amplitudes for lattices with up to $32\ifmmode\times\else\texttimes\fi{}32$ spins. We use two different schemes for optimizing the amplitudes; a Newton conjugate-gradient method and a stochastic method which requires only the signs of the first derivatives of the energy. The latter method performs significantly better. The energy for large systems deviates by only $\ensuremath{\approx}0.06%$ from its exact value (calculated using unbiased quantum Monte Carlo simulations). The spin correlations are also well reproduced, falling $\ensuremath{\approx}2%$ below the exact ones at long distances (corresponding to an $\ensuremath{\approx}1%$ underestimation of the sublattice magnetization). The amplitudes h(r)h(r)h(r) for valence bonds of long length rrr decay as ${r}^{\ensuremath{-}3}$. We also discuss some results for small frustrated lattices.
The set of valence-bond states --- states in which localized spin-1/2 particles are correlated in singlet pairs said to be connected by valence bonds --- provides a useful basis for visualizing singlet ground states of quantum spin systems. For example, the ground state of the uniform one-dimensional nearest-neighbor spin-1/2 antiferromagnetic (AFM) Heisenberg model (the prototypical spin-liquid state) can be viewed as a strongly fluctuating liquid of valence bonds with a power-law length distribution. This intuitive picture directly reflects the long-range spin correlations in this state, as well as the existence of gapless excitations created by breaking long bonds. Valence-bond states also play a key role in describing the physics of random spin-1/2 AFM Heisenberg chains. For these systems, it was shown by Fisher, using a real space renormalization group analysis, that on long-length scales the ground state is described by a single valence-bond state known as a random singlet state. This single valence-bond state should be viewed as a caricature of the true ground state, which will certainly exhibit bond fluctuations on short-length scales. In valence-bond Monte Carlo (VBMC) simulations valence-bond states are used to stochastically sample singlet ground states of quantum spin systems. One of the appealing features of VBMC is that if one imagines viewing the sampled valence-bond states over many Monte Carlo time steps the resulting ''movie" would correspond closely to the intuitive resonating valence bond picture described above. For random Heisenberg chains (and related models) VBMC should therefore provide a useful method for directly studying the phenomenon of random singlet formation on long-length scales, while at the same time capturing the short-range fluctuations which will always be present. In this dissertation I present results of VBMC studies for a class of models which include the uniform and random spin-1/2 AFM Heisenberg chains, as well as models describing chains of interacting non-Abelian quasiparticles --- exotic quasiparticles conjectured to exist in certain fractional quantum Hall states. In addition to numerically computing and analyzing the so-called valence-bond entanglement scaling in these models, I introduce a new quantity which I refer to as the valence-bond fluctuation (the central new result and the main contribution of this dissertation). It is shown that this quantity, which is easy to compute in valence-bond Monte Carlo, provides a direct signature of random singlet phase formation by essentially allowing one to directly ''see" the ''locking" of the ground state into a particular valence-bond state on long-length scales. A detailed scaling analysis of this new quantity is then used to extract the dependence of the fluctuation length scale on disorder strength. Where possible, the results are compared to previous numerical and analytic work on the relevant models.
We consider a resonating-valence-bond state as a trial wave function for the ground state of the antiferromagnetic Heisenberg model on the square lattice. The energy and the staggered spin-spin correlation functions are calculated on a small lattice and are compared with the results of the exact diagonalization of Oitmaa and Betts. The trial energy is only about 4.7% different from the exact ground-state energy on a 4\ifmmode\times\else\texttimes\fi{}4 lattice. The importance of the singlet pairs between the next-nearest antiferromagnetic sites is inferred. An argument against the previous interpretation of the numerical data as being evidence of long-range order is presented.
We propose a class of variational wave functions, namely the correlated valence bond states, for the frustrated Hamiltonian in the paramagnetic phase. This class of wave functions admits negative amplitude and the same sub-lattice pairing when a bipartite lattice is considered, thus suffers from the negative sign problem. However if applied to small systems, the sign problem is manageable using the standard variational Monte Carlo method. We optimize the wave functions for the J1-J2 Anti ferromagnetic Heisenberg model on a square lattice in the coupling region J2/J1 \in [0.45 : 0.56] for system sizes L = 4, 6, 8. To calculate the correlation functions and the order parameters for larger systems, we make the extensive Monte Carlo samplings using the variational parameters optimized at system size L = 8. We find that the paramagnetic phase is a gap-less spin liquid in the entire range of J2/J1 \in [0.45 : 0.56] with a gap-less singlet excitation and a gaped triplet excitation.
We discuss a projector Monte Carlo method for quantum spin models formulated in the valence bond basis, using the S=1/2 Heisenberg antiferromagnet as an example. Its singlet ground state can be projected out of an arbitrary basis state as the trial state, but a more rapid convergence can be obtained using a good variational state. As an alternative to first carrying out a time consuming variational Monte Carlo calculation, we show that a very good trial state can be generated in an iterative fashion in the course of the simulation itself. We also show how the properties of the valence bond basis enable calculations of quantities that are difficult to obtain with the standard basis of Sz eigenstates. In particular, we discuss quantities involving finite-momentum states in the triplet sector, such as the dispersion relation and the spectral weight of the lowest triplet.
The nature of quantum spin liquids is studied for the spin-1/21/21/2 antiferromagnetic Heisenberg model on a square lattice containing exchange interactions between nearest-neighbor sites, J1J_1J1​, and those between next-nearest-neighbor sites, J2J_2J2​. We perform variational Monte Carlo simulations together with the quantum-number-projection technique and clarify the phase diagram in the ground state together with its excitation spectra. We obtain the nonmagnetic phase in the region 0.4<J2/J1≤0.60.4< J_2/J_1\le 0.60.4<J2​/J1​≤0.6 sandwiched by the staggered and stripe antiferromagnetic (AF) phases. Our direct calculations of the spin gap support the notion that the triplet excitation from the singlet ground state is gapless in the range of 0.4<J2/J1≤0.50.4 < J_2/J_1 \le 0.50.4<J2​/J1​≤0.5, while the gapped valence-bond-crystal (VBC) phase is stabilized for 0.5<J2/J1≤0.60.5 < J_2/J_1 \le 0.60.5<J2​/J1​≤0.6. The VBC order is likely to have the columnar symmetry with a spontaneous symmetry breaking of the C4vC_{4v}C4v​ symmetry. The power-law behaviors of the spin-spin and dimer-dimer correlation functions in the gapless region are consistent with the emergence of the algebraic quantum-spin-liquid phase (critical phase). The exponent of the spin correlation ⟨S(0)S(r)⟩∝1/rz+η\langle S(0)S(r)\rangle \propto 1/r^{z+η}⟨S(0)S(r)⟩∝1/rz+η at a long distance rrr appears to increase from z+η∼1z+η\sim 1z+η∼1 at J2/J1∼0.4J_2/J_1\sim0.4J2​/J1​∼0.4 toward the continuous transition to the VBC phase at J1/J1∼0.5J_1/J_1\sim0.5J1​/J1​∼0.5. Our results, however, do not fully exclude the possibility of a direct quantum transition between the staggered AF and VBC phases with a wide critical region and deconfined criticality.