Quantum variants of machine learning algorithms are discussed with emphasis on methodology, learning techniques and applications in broad and distinct domains of chemical physics.

This study generalizes the standard Bell’s inequality from discrete to continuous measurement results.

Perturbation theory, used in a wide range of fields, is a powerful tool for approximate solutions to complex problems, starting from the exact solution of a related, simpler problem. Advances in quantum computing, especially over the past several years, provide opportunities for alternatives to classical methods. Here, we present a general quantum circuit estimating both the energy and eigenstates corrections that is far superior to the classical version when estimating second-order energy corrections. We demonstrate our approach as applied to the two-site extended Hubbard model. In addition to numerical simulations based on qiskit, results on IBM’s quantum hardware are also presented. Our work offers a general approach to studying complex systems with quantum devices, with no training or optimization process needed to obtain the perturbative terms, which can be generalized to other Hamiltonian systems both in chemistry and physics.

Here we revisit the quantum-phase-estimation (QPE) algorithm and devise an iterative method to improve the precision of QPE with propagators over a variety of time spans. For a given propagator and a certain eigenstate as input, QPE with a propagator is introduced to estimate the phase corresponding to an eigenenergy. Due to the periodicity of the complex exponential, we can pinpoint the eigenenergy in a branch of comblike ranges by applying QPE with propagators over longer time spans. Thus, by picking up appropriate time spans, the iterative QPE with corresponding propagators can enable us to pinpoint the eigenenergy more precisely. Moreover, even if there are only a few qubits as ancilla qubits, high precision is still available by the proposed iterative method. Our work provides a feasible and promising means toward precise estimations of an eigenvalue on noisy intermediate-scale quantum devices.

We propose a universal quantum circuit design that can estimate any arbitrary one-dimensional periodic functions based on the corresponding Fourier expansion. The quantum circuit contains N-qubits to store the information on the different N-Fourier components and $M+2$ auxiliary qubits with $M = \lceil{\log_2{N}}\rceil$ for control operations. The desired output will be measured in the last qubit $q_N$ with a time complexity of the computation of $O(N^2\lceil \log_2N\rceil^2)$. We illustrate the approach by constructing the quantum circuit for the square wave function with accurate results obtained by direct simulations using the IBM-QASM simulator. The approach is general and can be applied to any arbitrary periodic function.

Perturbation theory (PT) might be one of the most powerful and fruitful tools for both physicists and chemists, which has led to a wide variety of applications. Over the past decades, advances in quantum computing provide opportunities for alternatives to classical methods. Recently, a general quantum circuit estimating the low order PT corrections has been proposed. In this article, we revisit the quantum circuits for PT calculations, and develop the methods for higher order PT corrections of eigenenergy, especially the 3rd and 4th order corrections. We present the feasible quantum circuit to estimate each term in these PT corrections. There are two the fundamental operations in the proposed circuit. One approximates the perturbation terms, the other approximates the inverse of unperturbed energy difference. The proposed method can be generalized to higher order PT corrections.