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arXiv:2208.09543

Quantum algorithm for Wang-Landau sampling

Garrett T. Floyd, David Paul Landau, Michael R. Geller

Published Aug 19, 2022• 0 citations
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Abstract

It has been shown that the Metropolis algorithm can be implemented on quantum computers in a way that avoids the sign problem. However, flat histogram techniques are often preferred as they don't suffer from the same limitations that afflict Metropolis for problems of real-world interest and provide a host of other benefits. In particular, the Wang-Landau method is known for its efficiency and accuracy. In this work we design, implement, and validate a quantum algorithm for Wang-Landau sampling, greatly expanding the range of quantum many body problems solvable by Monte Carlo simulation.

DOI
10.48550/arxiv.2208.09543

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It has been shown that the Metropolis algorithm can be implemented on quantum computers in a way that avoids the sign problem. However, flat histogram techniques are often preferred as they don't suffer from the same limitations that afflict Metropolis for problems of real-world interest and provide a host of other benefits. In particular, the Wang-Landau method is known for its efficiency and accuracy. In this work we design, implement, and validate a quantum algorithm for Wang-Landau sampling, greatly expanding the range of quantum many body problems solvable by Monte Carlo simulation.
When performing a Monte Carlo calculation, the running time should, in principle, be much longer than the autocorrelation time in order to get reliable results. Among different lattice fermion models, the Holstein model is notorious for its particularly long autocorrelation time. In this paper, we employ the Wang-Landau algorithm in the determinant quantum Monte Carlo to achieve the flat-histogram sampling in the "configuration weight space," which can greatly reduce the autocorrelation time by sacrificing some sampling efficiency. The proposal is checked in the Holstein model on both square and honeycomb lattices. Based on such a Wang-Landau assisted determinant quantum Monte Carlo method, some models with long autocorrelation times can now be simulated possibly.
The classical Metropolis sampling method is a cornerstone of many statistical modeling applications that range from physics, chemistry, and biology to economics. This method is particularly suitable for sampling the thermal distributions of classical systems. The challenge of extending this method to the simulation of arbitrary quantum systems is that, in general, eigenstates of quantum Hamiltonians cannot be obtained efficiently with a classical computer. However, this challenge can be overcome by quantum computers. Here, we present a quantum algorithm which fully generalizes the classical Metropolis algorithm to the quantum domain. The meaning of quantum generalization is twofold: The proposed algorithm is not only applicable to both classical and quantum systems, but also offers a quantum speedup relative to the classical counterpart. Furthermore, unlike the classical method of quantum Monte Carlo, this quantum algorithm does not suffer from the negative-sign problem associated with fermionic systems. Applications of this algorithm include the study of low-temperature properties of quantum systems, such as the Hubbard model, and preparing the thermal states of sizable molecules to simulate, for example, chemical reactions at an arbitrary temperature.
We discuss that flat-histogram techniques can be appropriately applied in the sampling of quantum Monte Carlo simulation in order to improve the statistical quality of the results at long imaginary time or low excitation energy. Typical imaginary-time correlation functions calculated in quantum Monte Carlo are subject to exponentially growing errors as the range of imaginary time grows and this smears the information on the low energy excitations. We show that we can extract the low energy physics by modifying the Monte Carlo sampling technique to one in which configurations which contribute to making the histogram of certain quantities flat are promoted. We apply the diagrammatic Monte Carlo (diag-MC) method to the motion of a single hole in the t-J model and we show that the implementation of flat-histogram techniques allows us to calculate the Green's function in a wide range of imaginary-time. In addition, we show that applying the flat-histogram technique alleviates the "sign"-problem associated with the simulation of the single-hole Green's function at long imaginary time.
The original motivation to build a quantum computer came from Feynman who envisaged a machine capable of simulating generic quantum mechanical systems, a task that is intractable for classical computers. Such a machine would have tremendous applications in all physical sciences, including condensed matter physics, chemistry, and high energy physics. Part of Feynman's challenge was met by Lloyd who showed how to approximately decompose the time-evolution operator of interacting quantum particles into a short sequence of elementary gates, suitable for operation on a quantum computer. However, this left open the more fundamental problem of how to simulate the equilibrium and static properties of quantum systems. This requires the preparation of ground and Gibb's states on a quantum computer. For classical systems, this problem is solved by the ubiquitous Metropolis algorithm, a method that basically acquired a monopoly for the simulation of interacting particles. In this talk, I will demonstrate that the corresponding quantum problem can be solved by a quantum Metropolis algorithm. This validates the quantum computer as a universal simulator, and proves that the so-called sign ! problem occurring in quantum Monte Carlo methods can be resolved with a quantum computer.
We present a generalization of the classical Wang-Landau algorithm [Phys. Rev. Lett. 86, 2050 (2001)]] to quantum systems. The algorithm proceeds by stochastically evaluating the coefficients of a high temperature series expansion or a finite temperature perturbation expansion to arbitrary order. Similar to their classical counterpart, the algorithms are efficient at thermal and quantum phase transitions, greatly reducing the tunneling problem at first order phase transitions, and allow the direct calculation of the free energy and entropy.