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The electron pair approximation offers a resource efficient variational quantum eigensolver (VQE) approach for quantum chemistry simulations on quantum computers. With the number of entangling gates scaling quadratically with system size…
We report on two major hybrid applications of quantum computing, namely, the quantum approximate optimisation algorithm (QAOA) and the variational quantum eigensolver (VQE). Both are hybrid quantum classical algorithms as they require…
We develop a quantum-classical hybrid algorithm to calculate the analytical second-order derivative of the energy for the orbital-optimized variational quantum eigensolver (OO-VQE), which is a method to calculate eigenenergies of a given…
Variational Quantum Eigensolver (VQE) provides a powerful solution for approximating molecular ground state energies by combining quantum circuits and classical computers. However, estimating probabilistic outcomes on quantum hardware…
The Variational Quantum Eigensolver (VQE) is a fundamental algorithm in quantum computing, yet a coherent geometric characterization of VQE remains missing due to fragmented analyses across fixed-ansatz and adaptive-circuit formulations. In…
In this work, we present the integration of Qiskit Nature's quantum chemistry solvers into the Atomic Simulation Environment (ASE), enabling hybrid quantum-classical workflows for force-driven atomistic simulations. This coupling allows the…
Current implementations of the Variational Quantum Eigensolver (VQE) technique for solving the electronic structure problem involve splitting the system qubit Hamiltonian into parts whose elements commute within their single qubit…
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…
Quantum computing offers a potential for algorithmic speedups for applications, such as large-scale simulations in chemistry and physics. However, these speedups must yield results that are sufficiently accurate to predict realistic…
Variational quantum eigensolvers (VQEs) are successful algorithms for studying physical systems on quantum computers. Recently, they were extended to the measurement-based model of quantum computing, bringing resource graph states and their…
Quantum computers can be used to calculate the electronic structure and estimate the ground state energy of many-electron molecular systems. In the present study, we implement the Variational Quantum Eigensolver (VQE) algorithm, as a hybrid…
The variational quantum eigensolver (VQE) is generally regarded as a promising quantum algorithm for near-term noisy quantum computers. However, when implemented with the deep circuits that are in principle required for achieving a…
Variational quantum eigensolver~(VQE) typically optimizes variational parameters in a quantum circuit to prepare eigenstates for a quantum system. Its applications to many problems may involve a group of Hamiltonians, e.g., Hamiltonian of a…
Variational quantum algorithms (VQAs) are expected to be a path to quantum advantages on noisy intermediate-scale quantum devices. However, both empirical and theoretical results exhibit that the deployed ansatz heavily affects the…
Quantum computing has gained a lot of attention recently, and scientists have seen potential applications in this field using quantum computing for Cryptography and Communication to Machine Learning and Healthcare. Protein folding has been…
Quantum Computing is believed to be the ultimate solution for quantum chemistry problems. Before the advent of large-scale, fully fault-tolerant quantum computers, the variational quantum eigensolver~(VQE) is a promising heuristic quantum…
Non-Hermitian operators naturally arise in the description of open quantum systems, which exhibit features such as resonances and decay processes, where the associated eigenvalues are complex. Standard quantum algorithms, including the…
The accurate prediction and understanding of molecular energy and chemical reactivity are fundamental pursuits in the field of molecular quantum chemistry. With the limitations of the current noisy intermediate scale quantum computer (NISQ)…
Quantum chemistry is among the most promising applications of quantum computing, offering the potential to solve complex electronic structure problems more efficiently than classical approaches. A critical component of any quantum algorithm…
The variational quantum eigensolver (VQE) stands as a prominent quantum-classical hybrid algorithm for near-term quantum computers to obtain the ground states of molecular Hamiltonians in quantum chemistry. However, due to the…