Related papers: Precision ground-state energy calculation for the …
Quantum phase estimation (QPE) serves as a building block of many different quantum algorithms and finds important applications in computational chemistry problems. Despite the rapid development of quantum hardware, experimental…
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…
Preparing the ground state of a given Hamiltonian and estimating its ground energy are important but computationally hard tasks. However, given some additional information, these problems can be solved efficiently on a quantum computer. We…
We present computational chemistry data for small molecules ($CO$, $HCl$, $F_2$, $NH_4^+$, $CH_4$, $NH_{3}$, $H_3O^+$, $H{_2}O$, $BeH_{2}$, $LiH$, $OH^-$, $HF$, $HeH^+$, $H_2$), obtained by implementing the Unitary Coupled Cluster method…
Accurate computation of non-covalent, intermolecular interaction energies is important to understand various chemical phenomena, and quantum computers are anticipated to accelerate it. Although the state-of-the-art quantum computers are…
As in the density matrix renormalization group (DMRG) method, approximating many-body wave function of electrons using a matrix product state (MPS) is a promising way to solve electronic structure problems. The expressibility of an MPS is…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
We present a novel method for improving the quantum simulation of the ground state energy of molecules. We perform a pre-processing step classically, which reduces the dimensionality of the problem by generating a custom mapping which…
Estimating molecular ground-state energies is a central application of quantum computing, requiring both the preparation of accurate quantum states and efficient energy readout. Understanding the effect of hardware noise on these…
We present a quantum-classical hybrid random power method that approximates a ground state of a Hamiltonian. The quantum part of our method computes a fixed number of elements of a Hamiltonian-matrix polynomial via quantum polynomial…
Variational quantum algorithms are emerging as promising candidates for near-term practical applications of quantum information processors, in the field of quantum chemistry. We implement the variational quantum eigensolver algorithm to…
Finding the ground-state energy of molecules is an important and challenging computational problem for which quantum computing can potentially find efficient solutions. The variational quantum eigensolver (VQE) is a quantum algorithm that…
Quantum computers have the potential to revolutionise our understanding of the microscopic behaviour of materials and chemical processes by enabling high-accuracy electronic structure calculations to scale more efficiently than is possible…
Quantum computers hold immense potential in the field of chemistry, ushering new frontiers to solve complex many body problems that are beyond the reach of classical computers. However, noise in the current quantum hardware limits their…
An iterative version of the qubit coupled cluster (QCC) method [I.G. Ryabinkin et al., J. Chem. Theory Comput. 14, 6317 (2019)] is proposed. The new method seeks to find ground electronic energies of molecules on noisy intermediate-scale…
Quantum Monte Carlo (QMC) methods can very accurately compute ground state properties of quantum systems. We applied these methods to a system of boson hard spheres to get exact, infinite system size results for the ground state at several…
In this manuscript, we calculate the ground state energy of benzene under spatial deformations by using the variational quantum eigensolver (VQE). The primary goal of the study is estimating the feasibility of using quantum computing…
Calculating the molecular ground-state energy is a central challenge in computational chemistry. Conventional methods such as the Complete Active Space Configuration Interaction scale exponentially with molecular size, limiting their…
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…
We present a hardware-validated reference dataset for variational ground-state energy calculations of the hydrogen molecule H\(_2\) on several IBM Quantum processors available in 2026. Using a standardized workflow, we benchmark the impact…