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Journal of Physics Conference Series

Thermal pure quantum matrix product states: a simple numerical protocol for finite temperature

Atsushi Iwaki, Chisa Hotta

Published Mar 1, 2022• 1 citation
Publisher

Abstract

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.

DOI
10.1088/1742-6596/2207/1/012031

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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.
We propose a way to construct a thermal pure quantum matrix product state (TPQ-MPS) that can simulate finite-temperature quantum many-body systems with a minimal numerical cost comparable to the matrix product algorithm for the ground state.The MPS was originally designed for the wave function with area law entanglement.However, by attaching the auxiliary sites to the edges of the random matrix product state, we find that the degree of entanglement is automatically tuned so as to recover the volume law of the entanglement entropy that characterizes the TPQ state.The finite-temperature physical quantities of the transverse Ising and the spin-1/2 Heisenberg chains evaluated by a TPQ-MPS show excellent agreement even for bond dimension ∼10-20 with those of the exact results.
We propose a quantum algorithm to investigate finite-temperature properties of quantum many-body systems by implementing the microcanonical thermal pure quantum (TPQ) states [S. Sugiura and A. Shimizu, Phys. Rev. Lett. 108, 240401 (2012)] on a quantum computer. In the formalism, the TPQ state is constructed by applying the power of a rescaled Hamiltonian to a random state. We clarify that, using techniques based on quantum signal processing, the power operation can be efficiently realized when the ground-state energy of a quantum system of interest is given with some precision. Our algorithm has an advantage in calculating thermodynamic quantities at low temperatures.
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.
We present the first successful application of the matrix product state (MPS) representing a thermal quantum pure state (TPQ) in equilibrium in two spatial dimensions over almost the entire temperature range. We use the Kitaev honeycomb model as a prominent example hosting a quantum spin liquid (QSL) ground state to target the two specific-heat peaks previously solved nearly exactly using the free Majorana fermionic description. Starting from the high-temperature random state, our TPQ-MPS framework on a cylinder precisely reproduces these peaks, showing that the quantum many-body description based on spins can still capture the emergent itinerant Majorana fermions in a {\mathbb Z}_2 ℤ 2 gauge field. The truncation process efficiently discards the high-energy states, eventually reaching the long-range entangled topological state approaching the exact ground state for a given finite size cluster. An advantage of TPQ-MPS over exact diagonalization or purification-based methods is its lowered numerical cost coming from a reduced effective Hilbert space even at finite temperature.
We extend the formalism of pure state thermodynamics to matrix product states. In pure state thermodynamics finite-temperature properties of quantum systems are derived without the need of statistical mechanic ensembles, but instead using typical properties of random pure states. We show that this formalism can be useful from a computational point of view when combined with tensor network algorithms. In particular, a recently introduced Monte Carlo algorithm is considered which samples matrix product states at random for the estimation of finite-temperature observables. Here we analytically justify the effectiveness of this algorithm, and we prove that sampling one single state is in principle sufficient to obtain a very good estimation of finite-temperature expectation values. These results provide a substantial computational improvement with respect to similar algorithms for one-dimensional quantum systems based on uniformly distributed pure states. The analytical calculations are numerically supported, simulating finite-temperature interacting spin systems of size up to 100 qubits.
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.