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Register a new userResolution of the Sign Problem for a Frustrated Triplet of Spins
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Authors
Itay Hen
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We propose a mechanism for solving the `negative sign problem---the inability to assign non-negative weights to quantum Monte Carlo configurations---for a toy model consisting of a frustrated triplet of spin-$1/2$ particles interacting antiferromagnetically. The introduced technique is based on the systematic grouping of the weights of the recently developed off-diagonal series expansion of the canonical partition function [Phys. Rev. E 96, 063309 (2017)]. We show that while the examined model is easily diagonalizable, the sign problem it encounters can nonetheless be very pronounced, and we offer a systematic mechanism to resolve it. We discuss the generalization of the suggested scheme and the steps required to extend it to more general and larger spin models.
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First-principles calculations of high-temperature spin dynamics in solids in the context of nuclear magnetic resonance (NMR) is a long-standing problem, whose conclusive solution can significantly advance the applications of NMR as a diagnostic tool for material properties. In this work, we propose a new hybrid quantum-classical method for computing NMR free induction decay(FID) for spin $1/2$ lattices. The method is based on the simulations of a finite cluster of spins $1/2$ coupled to an environment of interacting classical spins via a correlation-preserving scheme. Such simulations are shown to lead to accurate FID predictions for one-, two- and three-dimensional lattices with a broad variety of interactions. The accuracy of these predictions can be efficiently estimated by varying the size of quantum clusters used in the simulations.
The sign problem (SP) is the fundamental limitation to simulations of strongly correlated materials in condensed matter physics, solving quantum chromodynamics at finite baryon density, and computational studies of nuclear matter. As a result, it is part of the reason fields such as ultra-cold atomic physics are so exciting: they can provide quantum emulators of models that could not otherwise be solved, due to the SP. For the same reason, it is also one of the primary motivations behind quantum computation. It is often argued that the SP is not intrinsic to the physics of particular Hamiltonians, since the details of how it onsets, and its eventual occurrence, can be altered by the choice of algorithm or many-particle basis. Despite that, we show that the SP in determinant quantum Monte Carlo (DQMC) is quantitatively linked to quantum critical behavior. We demonstrate this via simulations of a number of fundamental models of condensed matter physics, including the spinful and spinless Hubbard Hamiltonians on a honeycomb lattice and the ionic Hubbard Hamiltonian, all of whose critical properties are relatively well understood. We then propose a reinterpretation of the low average sign for the Hubbard model on the square lattice when away from half-filling, an important open problem in condensed matter physics, in terms of the onset of pseudogap behavior and exotic superconductivity. Our study charts a path for exploiting the average sign in QMC simulations to understand quantum critical behavior, rather than solely as an obstacle that prevents quantum simulations of many-body Hamiltonians at low temperature.
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