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The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…
The multiscale model combining the multiconfigurational self-consistent field (MCSCF) method with the fully atomistic polarizable Fluctuating Charges (FQ) force field (J. Chem. Theory Comput. 2024, 20, 9954-9967) is here extended to the…
The ground state properties of quantum many-body systems are a subject of interest across chemistry, materials science, and physics. Thus, algorithms for finding ground states can have broad impacts. Variational quantum algorithms are one…
In this paper, we study a conjugate gradient method for electronic structure calculations. We propose a Hessian based step size strategy, which together with three orthogonality approaches yields three algorithms for computing the ground…
We present and analyze large-scale simulation results of a hybrid quantum-classical variational method to calculate the ground state energy of the anti-ferromagnetic Heisenberg model. Using a massively parallel universal quantum computer…
Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…
The variational quantum eigensolver (or VQE) uses the variational principle to compute the ground state energy of a Hamiltonian, a problem that is central to quantum chemistry and condensed matter physics. Conventional computing methods are…
A programmable quantum device that has a large number of qubits without fault-tolerance has emerged recently. Variational Quantum Eigensolver (VQE) is one of the most promising ways to utilize the computational power of such devices to…
This work studies the variational quantum eigensolver algorithm, designed to determine the ground state of a quantum mechanical system by combining classical and quantum hardware. Methods of reducing the number of required qubit…
The adaptive derivative-assembled pseudo-trotter variational quantum eigensolver (ADAPT-VQE) is a promising hybrid quantum-classical algorithm for molecular ground state energy calculation, yet its practical scalability is hampered by…
Estimating the ground-state energy of a quantum system is one of the most promising applications for quantum algorithms. Here we propose a variational quantum eigensolver (VQE) \emph{Ansatz} for finding ground state configuration…
Electronic excited states of molecules are central to many physical and chemical processes, and yet they are typically more difficult to compute than ground states. In this paper we leverage the advantages of quantum computers to develop an…
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…
This work investigates the nature of the ground state of the antiferromagnetic Heisenberg model on fundamental kagome cells -- a triangle and a star -- using the variational quantum eigensolver (VQE) algorithm on real quantum hardware. We…
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…
Understanding the properties of excited states of complex molecules is crucial for many chemical and physical processes. Calculating these properties is often significantly more resource-intensive than calculating their ground state…
While numerical simulations are presented in most papers introducing new methods to enhance the VQE performance, comprehensive, comparative, and applied studies remain relatively rare. We present a comprehensive, yet concise guide for the…
We perform a systematic investigation of variational forms (wave function Ans\"atze), to determine the ground state energies and properties of two-dimensional model fermionic systems on triangular lattices (with and without periodic…
We present a variational Monte Carlo algorithm for estimating the lowest excited states of a quantum system which is a natural generalization of the estimation of ground states. The method has no free parameters and requires no explicit…
The variational quantum eigensolver (VQE) is a hybrid quantum-classical variational algorithm that produces an upper-bound estimate of the ground-state energy of a Hamiltonian. As quantum computers become more powerful and go beyond the…