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arXiv:2302.10935 · Physical review. B./Physical review. B

Complex path simulations of geometrically frustrated ladders

Elyasaf Y. Cohen, Andrei Alexandru, Snir Gazit

Published Mar 13, 2024• 1 citation
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Abstract

Quantum systems with geometrical frustration remain an outstanding challenge for numerical simulations due to the infamous numerical sign problem. Here, we overcome this obstruction via complex path integration in a geometrically frustrated ladder of interacting bosons at finite density. This enables studies of the many-body ground state properties, otherwise inaccessible with standard quantum Monte Carlo methods. Specifically, we study a chemical potential tuned quantum phase transition, along which we track the emergence of quasi-long-range order and critical softening of the single particle gap. We chart future methodological improvements and applications in generalized geometrically frustrated lattice models.

DOI
10.1103/physrevb.109.115122

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Quantum systems with geometrical frustration remain an outstanding challenge for numerical simulations due to the infamous numerical sign problem. Here, we overcome this obstruction via complex path integration in a geometrically frustrated ladder of interacting bosons at finite density. This enables studies of the many-body ground state properties, otherwise inaccessible with standard quantum Monte Carlo methods. Specifically, we study a chemical potential tuned quantum phase transition, along which we track the emergence of quasi-long-range order and critical softening of the single particle gap. We chart future methodological improvements and applications in generalized geometrically frustrated lattice models.
Quantum Monte Carlo simulations provide one of the more powerful and versatile numerical approaches to condensed matter systems. However, their application to frustrated quantum spin models, in all relevant temperature regimes, is hamstrung by the infamous “sign problem.” Here we exploit the fact that the sign problem is basis-dependent. Recent studies have shown that passing to a dimer (two-site) basis eliminates the sign problem completely for a fully frustrated spin model on the two-leg ladder. We generalize this result to all partially frustrated two-leg spin-1/2 ladders, meaning those where the diagonal and leg couplings take any antiferromagnetic values. We find that, although the sign problem does reappear, it remains remarkably mild throughout the entire phase diagram. We explain this result and apply it to perform efficient quantum Monte Carlo simulations of frustrated ladders, obtaining accurate results for thermodynamic quantities such as the magnetic specific heat and susceptibility of ladders up to L = 200 L = 200 rungs (400 spins 1/2) and down to very low temperatures.
Numerical simulations of the full quantum properties of interacting many-body systems by means of field-theoretic Monte Carlo techniques are often limited due to a sign problem. Here we simulate properties of a dilute two-dimensional Bose gas in the vicinity of the Berezinskii-Kosterlitz-Thouless (BKT) transition by means of the complex Langevin (CL) algorithm, thereby extending our previous CL study of the three-dimensional Bose gas to the lower-dimensional case. The purpose of the paper is twofold. On the one hand, it adds to benchmarking of the CL method and thus contributes to further exploring the range of applicability of the method. With the respective results, the universality of the equation of state is recovered, as well as the long-wave-length power-law dependence of the single-particle momentum spectrum below the BKT transition. Analysis of the rotational part of the current density corroborates vortex unbinding in crossing the transition. Beyond these measures of consistency we compute quantum corrections to the critical density and chemical potential in the weakly coupled regime. Our results show a shift of these quantities to lower values as compared to those obtained from classical field theory. It points in the opposite direction as compared to the shift of the critical density found by means of the path-integral Monte Carlo method at larger values of the coupling. Our simulations widen the perspective for precision comparisons with experiment.
Quantum antiferromagnets have proven to be some of the cleanest realizations available for theoretical, numerical, and experimental studies of quantum fluctuation effects. At finite temperatures, however, the additional effects of thermal fluctuations in the restricted phase space of a low-dimensional system have received much less attention, particularly the situation in frustrated quantum magnets, where the excitations may be complex collective (bound or even fractionalized) modes. We investigate this problem by studying the thermodynamic properties of the frustrated two-leg S=12S=\frac{1}{2}S=21​ spin ladder, with particular emphasis on the fully frustrated case. We present numerical results for the magnetic specific heat and susceptibility, obtained from exact diagonalization and quantum Monte Carlo studies, which we show can be rendered free of the sign problem even in a strongly frustrated system and which allow us to reach unprecedented sizes of L=200L=200L=200 ladder rungs. We find that frustration effects cause an unconventional evolution of the thermodynamic response across the full parameter regime of the model. However, close to the first-order transition they cause a highly anomalous reduction in temperature scales with no concomitant changes in the gap; the specific heat shows a very narrow peak at very low energies and the susceptibility rises abruptly at extremely low temperatures. Unusually, the two quantities have different gaps over an extended region of the parameter space. We demonstrate that these results reflect the presence of large numbers of multiparticle bound-state excitations, whose energies fall below the one-triplon gap in the transition region.
The phase diagrams of highly frustrated quantum spin systems can exhibit first-order quantum phase transitions and thermal critical points even in the absence of any long-ranged magnetic order. However, all unbiased numerical techniques for investigating frustrated quantum magnets face significant challenges, and for generic quantum Monte Carlo methods the challenge is the sign problem. Here we report on a general quantum Monte Carlo approach with a loop-update scheme that operates in any basis, and we show that, with an appropriate choice of basis, it allows us to study a frustrated model of coupled spin-1/2 trimers: simulations of the trilayer Heisenberg antiferromagnet in the spin-trimer basis are sign-problem-free when the intertrimer couplings are fully frustrated. This model features a first-order quantum phase transition, from which a line of first-order transitions emerges at finite temperatures and terminates in a thermal critical point. The trimer unit cell hosts an internal degree of freedom that can be controlled to induce an extensive entropy jump at the quantum transition, which alters the shape of the first-order line. We explore the consequences for the thermal properties in the vicinity of the critical point, which include profound changes in the lines of maxima defined by the specific heat. Our findings reveal trimer quantum magnets as fundamental systems capturing in full the complex thermal physics of the strongly frustrated regime.
The sign problem poses a fundamental barrier to numerically exact quantum Monte Carlo simulations, severely hindering our understanding of quantum many-body physics across disciplines ranging from condensed matter to particle and nuclear physics. Geometrical frustration makes this barrier especially acute for interacting bosons. Here, we develop a bosonic auxiliary-field quantum Monte Carlo (BAFQMC) method and rigorously prove that time-reversal symmetry and reflection positivity each provide a general sufficient condition for sign-problem-free simulations. Crucially, under either criterion, BAFQMC evades the sign problem even on frustrated lattices where conventional world-line and stochastic-series-expansion methods fail. Benchmarking our approach on a two-flavor Bose-Hubbard model on the triangular lattice yields excellent quantitative agreement with finite-temperature exact diagonalization. By establishing unifying principles to solve the sign problem in BAFQMC, our work substantially expands the reach of unbiased, numerically exact simulations for frustrated bosonic matter.
The interplay between the Kondo effect, indirect magnetic interaction, and geometrical frustration is studied in the Kondo lattice on the one-dimensional zigzag ladder. Using the density-matrix renormalization group, the ground-state and various short- and long-range spin- and density-correlation functions are calculated for the model at half filling as a function of the antiferromagnetic Kondo interaction down to J=0.3tJ=0.3tJ=0.3t, where ttt is the nearest-neighbor hopping on the zigzag ladder. Geometrical frustration is shown to lead to at least two critical points: Starting from the strong-JJJ limit, where almost local Kondo screening dominates and where the system is a nonmagnetic Kondo insulator, antiferromagnetic correlations between nearest-neighbor and next-nearest-neighbor local spins become stronger and stronger, until at ${J}_{\mathrm{c}}^{\mathrm{dim}}\ensuremath{\approx}0.89t$ frustration is alleviated by a spontaneous breaking of translational symmetry and a corresponding transition to a dimerized state. This is characterized by antiferromagnetic correlations along the legs and by alternating antiferro- and ferromagnetic correlations on the rungs of the ladder. A mechanism of partial Kondo screening that has been suggested for the Kondo lattice on the two-dimensional triangular lattice is not realized in the one-dimensional case. Furthermore, within the symmetry-broken dimerized state, there is a magnetic transition to a ${90}^{\ensuremath{\circ}}$ quantum spin spiral with quasi-long-range order at ${J}_{\mathrm{c}}^{\mathrm{mag}}\ensuremath{\approx}0.84t$. The quantum-critical point is characterized by a closure of the spin gap (with decreasing JJJ) and a divergence of the spin-correlation length and of the spin-structure factor S(q)S(q)S(q) at wave vector $q=\ensuremath{\pi}/2$. This is opposed to the model on the one-dimensional bipartite chain, which is known to have a finite spin gap for all J>0J>0J>0 at half filling.