Related papers: Considerations for evaluating thermodynamic proper…
We use the Variational Quantum Eigensolver (VQE) as implemented in the Qiskit software package to compute the ground state energy of small molecules derived from water, H$_2$O, and hydrogen cyanide, HCN. The work aims to benchmark…
Hybrid quantum-classical algorithms like the variational quantum eigensolver (VQE) show promise for quantum simulations on near-term quantum devices, but are often limited by complex objective functions and expensive optimization…
Variational Quantum Algorithms (VQAs) are a class of hybrid quantum-classical algorithms that leverage on classical optimization tools to find the optimal parameters for a parameterized quantum circuit. One relevant application of VQAs is…
The Variational Quantum Eigensolver (VQE) is a promising hybrid algorithm, utilizing both quantum and classical computers to obtain the ground state energy of molecules. In this context, this study applies VQE to investigate the ground…
The variational quantum eigensolver (VQE) is an algorithm to compute ground and excited state energy of quantum many-body systems. A key component of the algorithm and an active research area is the construction of a parametrized trial…
We present a hybrid classical-quantum algorithm to solve optimization problems in current quantum computers, whose basic idea is to assist variational quantum eigensolvers (VQE) with adiabatic change of the Hamiltonian. The rational for…
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)…
The variational quantum eigensolver (VQE) algorithm, designed to calculate the energy of molecular ground states on near-term quantum computers, requires specification of symmetries that describe the system, e.g. spin state and number of…
Variational quantum algorithms (VQAs) are a modern family of quantum algorithms designed to solve optimization problems using a quantum computer. Typically VQAs rely on a feedback loop between the quantum device and a classical optimization…
Quantum computing uses the physical principles of very small systems to develop computing platforms which can solve problems that are intractable on conventional supercomputers. There are challenges not only in building the required…
The ability of near-term quantum computers to represent classically-intractable quantum states has brought much interest in using such devices for estimating the ground and excited state energies of fermionic Hamiltonians. The usefulness of…
While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…
The potential energy surface (PES) is crucial for interpreting a variety of chemical reaction processes. However, predicting accurate PESs with high-level electronic structure methods is a challenging task due to the high computational…
The Variational Quantum Eigensolver (VQE) is widely regarded as a promising algorithm for calculating ground states of quantum systems that are intractable for classical computers. This promise is typically motivated by the hope of…
Conical intersections (CIs) are pivotal in many photochemical processes. Traditional quantum chemistry methods, such as the state-average multi-configurational methods, face computational hurdles in solving the electronic Schr\"odinger…
Variational hybrid quantum-classical algorithms are some of the most promising workloads for near-term quantum computers without error correction. The aim of these variational algorithms is to guide the quantum system to a target state that…
Determination of molecular energetics and properties is one of the core challenges in the near-term quantum computing. To this end, hybrid quantum-classical algorithms are preferred for Noisy Intermediate Scale Quantum (NISQ) architectures.…
This thesis explores the application of the Symmetry-Breaking/Symmetry-Restoration methodology on quantum computers to better approximate a Hamiltonian's ground state energy within a variational framework in many-body physics. This involves…
Combinatorial optimization models a vast range of industrial processes aiming at improving their efficiency. In general, solving this type of problem exactly is computationally intractable. Therefore, practitioners rely on heuristic…
This work presents a detailed empirical analysis of Bayesian optimisation with information sharing (BOIS) for the variational quantum eigensolver (VQE). The method is applied to computing the potential energy surfaces (PES) of the hydrogen…