The sign problem in Monte Carlo simulations of frustrated quantum spin systems

We discuss the sign problem arising in Monte Carlo simulations of frustrated quantum spin systems. We show that for a class of ``semi-frustrated'' systems (Heisenberg models with ferromagnetic couplings $J_z(r) < 0$ along the $z$-axis and antiferromagnetic couplings $J_{xy}(r)=-J_z(r)$ in the $xy$-plane, for arbitrary distances $r$) the sign problem present for algorithms operating in the $z$-basis can be solved within a recent ``operator-loop'' formulation of the stochastic series expansion method (a cluster algorithm for sampling the diagonal matrix elements of the power series expansion of ${\rm exp}(-\beta H)$ to all orders). The solution relies on identification of operator-loops which change the configuration sign when updated (``merons'') and is similar to the meron-cluster algorithm recently proposed by Chandrasekharan and Wiese for solving the sign problem for a class of fermion models (Phys. Rev. Lett. {\bf 83}, 3116 (1999)). Some important expectation values, e.g., the internal energy, can be evaluated in the subspace with no merons, where the weight function is positive definite. Calculations of other expectation values require sampling of configurations with only a small number of merons (typically zero or two), with an accompanying sign problem which is not serious. We also discuss problems which arise in applying the meron concept to more general quantum spin models with frustrated interactions.Comment: 13 pages, 16 figure

Spin dynamics of SrCu2_2O3_3 and the Heisenberg ladder

The $S=1/2$ Heisenberg antiferromagnet in the ladder geometry is studied as a model for the spin degrees of freedom of SrCu$_2$O$_3$. The susceptibility and the spin echo decay rate are calculated using a quantum Monte Carlo technique, and the spin-lattice relaxation rate is obtained by maximum entropy analytic continuation of imaginary time correlation functions. All calculated quantities are in reasonable agreement with experimental results for SrCu$_2$O$_3$ if the exchange coupling $J \approx 850$K, i.e. significantly smaller than in high-T$_c$ cuprates.Comment: 11 pages (Revtex) + 3 uuencoded ps files. To appear in Phys. Rev. B, Rapid Com

Critical temperature and the transition from quantum to classical order parameter fluctuations in the three-dimensional Heisenberg antiferromagnet

We present results of extensive quantum Monte Carlo simulations of the three-dimensional (3D) S=1/2 Heisenberg antiferromagnet. Finite-size scaling of the spin stiffness and the sublattice magnetization gives the critical temperature Tc/J = 0.946 +/- 0.001. The critical behavior is consistent with the classical 3D Heisenberg universality class, as expected. We discuss the general nature of the transition from quantum mechanical to classical (thermal) order parameter fluctuations at a continuous Tc > 0 phase transition.Comment: 5 pages, Revtex, 4 PostScript figures include

Quantum Monte Carlo with Directed Loops

We introduce the concept of directed loops in stochastic series expansion and path integral quantum Monte Carlo methods. Using the detailed balance rules for directed loops, we show that it is possible to smoothly connect generally applicable simulation schemes (in which it is necessary to include back-tracking processes in the loop construction) to more restricted loop algorithms that can be constructed only for a limited range of Hamiltonians (where back-tracking can be avoided). The "algorithmic discontinuities" between general and special points (or regions) in parameter space can hence be eliminated. As a specific example, we consider the anisotropic S=1/2 Heisenberg antiferromagnet in an external magnetic field. We show that directed loop simulations are very efficient for the full range of magnetic fields (zero to the saturation point) and anisotropies. In particular for weak fields and anisotropies, the autocorrelations are significantly reduced relative to those of previous approaches. The back-tracking probability vanishes continuously as the isotropic Heisenberg point is approached. For the XY-model, we show that back-tracking can be avoided for all fields extending up to the saturation field. The method is hence particularly efficient in this case. We use directed loop simulations to study the magnetization process in the 2D Heisenberg model at very low temperatures. For LxL lattices with L up to 64, we utilize the step-structure in the magnetization curve to extract gaps between different spin sectors. Finite-size scaling of the gaps gives an accurate estimate of the transverse susceptibility in the thermodynamic limit: chi_perp = 0.0659 +- 0.0002.Comment: v2: Revised and expanded discussion of detailed balance, error in algorithmic phase diagram corrected, to appear in Phys. Rev.

Critical exponents of the quantum phase transition in a planar antiferromagnet

We have performed a large scale quantum Monte Carlo study of the quantum phase transition in a planar spin-1/2 Heisenberg antiferromagnet with CaV4O9 structure. We obtain a dynamical exponent z=1.018+/-0.02. The critical exponents beta, nu and eta agree within our errors with the classical 3D O(3) exponents, expected from a mapping to the nonlinear sigma model. This confirms the conjecture of Chubukov, Sachdev and Ye [Phys. Rev. B 49, 11919 (1994)] that the Berry phase terms in the planar Heisenberg antiferromagnet are dangerously irrelevant.Comment: 5 pages including 4 figures; revised version: some minor changes and added reference

Dynamics of the spin-half Heisenberg chain at intermediate temperatures

Combining high-temperature expansions with the recursion method and quantum Monte Carlo simulations with the maximum entropy method, we study the dynamics of the spin-1/2 Heisenberg chain at temperatures above and below the coupling J. By comparing the two sets of calculations, their relative strengths are assessed. At high temperatures, we find that there is a low-frequency peak in the momentum integrated dynamic structure factor, due to diffusive long-wavelength modes. This peak is rapidly suppressed as the temperature is lowered below J. Calculation of the complete dynamic structure factor S(k,w) shows how the spectral features associated with the two-spinon continuum develop at low temperatures. We extract the nuclear spin-lattice relaxation rate 1/T1 from the w-->0 limit, and compare with recent experimental results for Sr2CuO3 and CuGeO3. We also discuss the scaling behavior of the dynamic susceptibility, and of the static structure factor S(k) and the static susceptibility X(k). We confirm the asymptotic low-temperature forms S(pi)~[ln(T)]^(3/2) and X(pi)~T^(-1)[ln(T)]^(1/2), expected from previous theoretical studies.Comment: 15 pages, Revtex, 14 PostScript figures. 2 new figures and related discussion of the recursion method at finite temperature adde

Double-layer Heisenberg antiferromagnet at finite temperature: Brueckner Theory and Quantum Monte Carlo simulations

The double-layer Heisenberg antiferromagnet with intra- and inter-layer couplings $J$ and $J_\perp$ exhibits a zero temperature quantum phase transition between a quantum disordered dimer phase for $g>g_c$ and a Neel phase with long range antiferromagnetic order for $g<g_c$, where $g=J_\perp/J$ and $g_c \approx 2.5$. We consider the behavior of the system at finite temperature for $g \ge g_c$ using two different and complementary approaches; an analytical Brueckner approximation and numerically exact quantum Monte Carlo simulations. We calculate the temperature dependent spin excitation spectrum (including the triplet gap), dynamic and static structure factors, the specific heat, and the uniform magnetic susceptibility. The agreement between the analytical and numerical approaches is excellent. For $T \to 0$ and $g \to g_c$, our analytical results for the specific heat and the magnetic susceptibility coincide with those previously obtained within the nonlinear $\sigma$ model approach for $N\to \infty$. Our quantum Monte Carlo simulations extend to significantly lower temperatures than previously, allowing us to obtain accurate results for the asymptotic quantum critical behavior. We also obtain an improved estimate for the critical coupling: $g_c = 2.525 \pm 0.002$.Comment: 23 pages, 12 figure

High-energy magnon dispersion in the half-filled Hubbard model: A comparison with La2_2CuO4_4

We use quantum Monte Carlo methods and single-mode approximation to study the magnon dispersion in the 2D half-filled Hubbard and phonon-coupled Heisenberg models. We find that in the Hubbard model with $U/t< 8$, high-energy magnon dispersion is similar to those observed in inelastic neutron scattering experiments in ${La}_2{CuO}_4$. On the other hand, our studies of a 2D Heisenberg model coupled to dynamic optical bond phonons, fails to reproduce the experimental dispersion. These results can be interpreted as evidence for intermediate $U/t$ and charge fluctuations in the cuprate materials