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Quantum chemistry is one of the most promising applications of quantum computers in the near future. For noisy intermediate-scale quantum devices, the quantum-classical hybrid framework based on the variational quantum eigensolver (VQE) has…
Works in quantum machine learning (QML) over the past few years indicate that QML algorithms can function just as well as their classical counterparts, and even outperform them in some cases. Among the corpus of recent work, many current…
Variational quantum eigensolver (VQE) emerged as a first practical algorithm for near-term quantum computers. Its success largely relies on the chosen variational ansatz, corresponding to a quantum circuit that prepares an approximate…
The utility of effective model spaces in quantum simulations of non-relativistic quantum many-body systems is explored in the context of the Lipkin-Meshkov-Glick model of interacting fermions. We introduce an iterative…
Spontaneous structural rearrangements play a central role in the organization and function of complex biomolecular systems. In principle, physics-based computer simulations like Molecular Dynamics (MD) enable us to investigate these…
Quantum computational chemistry (QCC) is the use of quantum computers to solve problems in computational quantum chemistry. We develop a high performance variational quantum eigensolver (VQE) simulator for simulating quantum computational…
The search for new computational tasks of quantum chemistry that can be performed on current quantum computers is important for the development of quantum computing and quantum chemistry. Although calculations of chemical reactions have a…
The stochastic nature of chemical reactions involving randomly fluctuating population sizes has lead to a growing research interest in discrete-state stochastic models and their analysis. A widely-used approach is the description of the…
Computational chemistry is one of the most promising applications of quantum computing, mostly thanks to the development of the Variational Quantum Eigensolver (VQE) algorithm. VQE is being studied extensively and numerous optimisations of…
The ADAPT-VQE algorithm is a promising method for generating a compact ansatz based on derivatives of the underlying cost function, and it yields accurate predictions of electronic energies for molecules. In this work we report the…
The variational quantum eigensolver (VQE) is one of the most promising algorithms to find eigenvalues and eigenvectors of a given Hamiltonian on noisy intermediate-scale quantum (NISQ) devices. A particular application is to obtain ground…
Quantum computing has emerged as a promising technology for solving problems that are intractable for classical computers. In this study, we introduce quantum computing and implement the Variational Quantum Eigensolver (VQE) algorithm using…
The variational quantum eigensolver (VQE) is a hybrid quantum-classical algorithm designed for current and near-term quantum devices. Despite its initial success, there is a lack of understanding involving several of its key aspects. There…
The variational quantum eigensolver (VQE) is a promising algorithm for demonstrating quantum advantage in the noisy intermediate-scale quantum (NISQ) era. However, optimizing VQE from random initial starting parameters is challenging due to…
Approximate Bayesian Computation is widely used to infer the parameters of discrete-state continuous-time Markov networks. In this work, we focus on models that are governed by the Chemical Master Equation (the CME). Whilst originally…
In the Noisy Intermediate-Scale Quantum (NISQ) era, solving the electronic structure problem from chemistry is considered as the "killer application" for near-term quantum devices. In spite of the success of variational hybrid…
Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading algorithm for molecular simulations on quantum hardware, has a serious…
Variational quantum algorithms have shown promise in numerous fields due to their versatility in solving problems of scientific and commercial interest. However, leading algorithms for Hamiltonian simulation, such as the Variational Quantum…
Studying chemical reactions, particularly in the gas phase, relies heavily on computing scattering matrix elements. These elements are essential for characterizing molecular reactions and accurately determining reaction probabilities.…
We present an initialisation method for variational quantum algorithms applicable to intermediate scale quantum computers. The method uses simulated annealing of the efficiently simulable Clifford parameter points as a pre-optimisation to…