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arXiv:2209.10199

Quantum algorithm for the microcanonical Thermal Pure Quantum method

Kaito Mizukami, Akihisa Koga

Published Sep 21, 2022• 0 citations
arXivHTMLPDF

Abstract

We present a quantum algorithm for the microcanonical thermal pure quantum (TPQ) method, which has an advantage in evaluating thermodynamic quantities at finite temperatures, by combining with some recently developed techniques derived from quantum singular value transformation. When the ground energy of quantum systems has already been obtained precisely, the multiple products of the Hamiltonian are efficiently realized and the TPQ states at low temperatures are systematically constructed in quantum computations.

DOI
10.48550/arxiv.2209.10199

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We present a quantum algorithm for the microcanonical thermal pure quantum (TPQ) method, which has an advantage in evaluating thermodynamic quantities at finite temperatures, by combining with some recently developed techniques derived from quantum singular value transformation. When the ground energy of quantum systems has already been obtained precisely, the multiple products of the Hamiltonian are efficiently realized and the TPQ states at low temperatures are systematically constructed in quantum computations.
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A thermal equilibrium state of a quantum many-body system can be represented by a typical pure state, which we call a thermal pure quantum (TPQ) state. We construct the canonical TPQ state, which corresponds to the canonical ensemble of the conventional statistical mechanics. It is related to the microcanonical TPQ state, which corresponds to the microcanonical ensemble, by simple analytic transformations. Both TPQ states give identical thermodynamic results, if both ensembles do, in the thermodynamic limit. The TPQ states corresponding to other ensembles can also be constructed. We have thus established the TPQ formulation of statistical mechanics, according to which all quantities of statistical-mechanical interest are obtained from a single realization of any TPQ state. We also show that it has great advantages in practical applications. As an illustration, we study the spin-1/2 kagome Heisenberg antiferromagnet.
Abstract We present several features of a thermal pure quantum matrix product state (TPQ-MPS). TPQ-MPS can simulate finite temperature quantum many-body systems with a numerical cost comparable to the matrix product algorithm for the ground state in one-dimensional systems. Starting from a random matrix product state with auxiliary sites attached to the edges of the system, we successively operate the Hamiltonian with a shift-constant and obtain a series of TPQ-MPS that represents the microcanonical pure state at the highest temperature to the one at the lowest available temperature. How the parameters of the TPQ-MPS protocol influence the effective bond dimension χ of the matrix and the temperature distribution of these microcanonical states is examined.
Preparing thermal equilibrium states is an essential task for finite-temperature quantum simulations. In statistical mechanics, microstates in thermal equilibrium can be obtained from statistical ensembles. To date, numerous ensembles have been devised, ranging from Gibbs ensembles such as the canonical and microcanonical ensembles to a variety of generalized ensembles. Since these ensembles yield equivalent thermodynamic predictions, one can freely choose an ensemble for computational convenience. In this paper, we exploit this flexibility to develop an efficient quantum algorithm for preparing thermal equilibrium states. We first present a quantum algorithm for implementing generalized ensembles within the framework of quantum singular value transformation. We then perform a detailed analysis of the computational cost and elucidate its dependence on the choice of the ensemble. Our analysis shows that employing an appropriate ensemble can significantly mitigate ensemble-dependent overhead and yield improved scaling of the computational cost with system size compared to existing methods based on the canonical ensemble. We also numerically demonstrate that our approach achieves a significant reduction in the computational cost even for small finite-size systems. Our algorithm applies to arbitrary thermodynamic systems at any temperature and is thus expected to offer a practical and versatile method for computing finite-temperature properties of quantum many-body systems. These results highlight the potential of ensemble design as a powerful tool for enhancing the efficiency of a broad class of quantum algorithms.
Quantum statistical mechanics can be fomulated based on a single pure quantum state.In this thesis, I establish this formulation, see the properties of such a pure quantum state, and apply the formulation to a practical application.Historically, it has been found that quantum states have robust "typicality", which is the property that almost all the realizable state give equilibrium values correctly for all "mechanical variables", such as energy and a correlation function.I generally call the pure quantum states which can represent the equilibrium state "thermal pure quantum (TPQ) state".I extend the typicality so that it is applicable to "genuine thermodynamic variables", such as entropy and temperature.I introduce many kinds of the TPQ states which include a "(grand)canonical TPQ state" , which is specified by intensive variables such as temperature, and a "microcanonical TPQ state", which is easy to generate.Owing to these results, I establish the new formulation of statistical mechanics based on the TPQ states.