Stochastic differential equations (SDE), which models uncertain phenomena as the time evolution of random variables, are exploited in various fields of natural and social sciences such as finance. Since SDEs rarely admit analytical solutions and must usually be solved numerically with huge classical-computational resources in practical applications, there is strong motivation to use quantum computation to accelerate the calculation. Here, we propose a quantum-classical hybrid algorithm that solves SDEs based on variational quantum simulation (VQS). We first approximate the target SDE by a trinomial tree structure with discretization and then formulate it as the time-evolution of a quantum state embedding the probability distributions of the SDE variables. We embed the probability distribution directly in the amplitudes of the quantum state while the previous studies did the square-root of the probability distribution in the amplitudes. Our embedding enables us to construct simple quantum circuits that simulate the time-evolution of the state for general SDEs. We also develop a scheme to compute the expectation values of the SDE variables and discuss whether our scheme can achieve quantum speed-up for the expectation-value evaluations of the SDE variables. Finally, we numerically validate our algorithm by simulating several types of stochastic processes. Our proposal provides a new direction for simulating SDEs on quantum computers.

We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in arbitrary dimensions, we numerically demonstrate in hydrogen chain that the UCC ansatz implemented on a quantum circuit can be successfully optimized with a small deviation from the exact diagonalization over the entire range of the potential energy curves. Furthermore, with the aid of the quantum subspace expansion method, in which we truncate the Hilbert space within the linear response regime from the ground state, the quasiparticle band structure is computed as charged excited states. Our work establishes a powerful interface between the rapidly developing quantum technology and modern material science.

Variational quantum eigensolver (VQE) is an appealing candidate for the application of near-term quantum computers. A technique introduced in [Higgot et al., Quantum 3, 156 (2019)], which is named variational quantum deflation (VQD), has extended the ability of the VQE framework for finding excited states of a Hamiltonian. However, no method to evaluate transition amplitudes between the eigenstates found by the VQD without using any costly Hadamard-test-like circuit has been proposed despite its importance for computing properties of the system such as oscillator strengths of molecules. Here we propose a method to evaluate transition amplitudes between the eigenstates obtained by the VQD avoiding any Hadamard-test-like circuit. Our method relies only on the ability to estimate overlap between two states, so it does not restrict to the VQD eigenstates and applies for general situations. To support the significance of our method, we provide a comprehensive comparison of three previously proposed methods to find excited states with numerical simulation of three molecules (lithium hydride, diazene, and azobenzene) in a noiseless situation and find that the VQD method exhibits the best performance among the three methods. Finally, we demonstrate the validity of our method by calculating the oscillator strength of lithium hydride in numerical simulations with shot noise. Our results illustrate the superiority of the VQD to find excited states and widen its applicability to various quantum systems.

We propose an orbital optimized method for unitary coupled cluster theory (OO-UCC) within the variational quantum eigensolver (VQE) framework for quantum computers. OO-UCC variationally determines the coupled cluster amplitudes and also molecular orbital coefficients. Owing to its fully variational nature, first-order properties are readily available. This feature allows the optimization of molecular structures in VQE without solving any additional equations. Furthermore, the method requires smaller active space and shallower quantum circuit than UCC to achieve the same accuracy. We present numerical examples of OO-UCC using quantum simulators, which include the geometry optimization of the water molecule.