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Mapping out phase diagrams of quantum systems using classical simulations can be challenging or intractable due to the computational resources required to simulate even small quantum systems far away from the thermodynamic limit. We…
Iron-sulfur clusters comprise an important functional motif of the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient conditions. This remarkable capability derives from a notoriously…
We present a quantum information-inspired ansatz for the variational quantum eigensolver (VQE) and demonstrate its efficacy in calculating ground-state energies of atomic systems. Instead of adopting a heuristic approach, we start with an…
Analyzing electromagnetic fields in complex, multi-material environments presents substantial computational challenges. To address these, we propose a hybrid numerical method that couples discrete exterior calculus (DEC) with surface…
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…
There have been several reported values for the nuclear quadrupole moment of $^{43}$Ca, but significant discrepancies exist among these reported values, ranging from \(-0.0408(8)\)~b to \(-0.065(20)\)~b. In this work, we performed an…
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…
In this work, we introduce a new qubit mapping strategy for the Variational Quantum Eigensolver (VQE) applied to nuclear shell model calculations, where each Slater determinant (SD) is mapped to a qubit, rather than assigning qubits to…
The Electric Field Integral Equation (EFIE) is notorious for its ill-conditioning both in frequency and h-refinement. Several techniques exist for fixing the equation conditioning problems based on hierarchical strategies, Calderon…
Hyperfine energy levels in trapped ions offer long-lived spin states. In addition, the motion of these charged particles couples strongly to external electric field perturbations. These characteristics make trapped ions attractive platforms…
Traditional state estimation (SE) methods that are based on nonlinear minimization of the sum of localized measurement error functionals are known to suffer from non-convergence and large residual errors. In this paper we propose an…
The characterization of quantum phase transitions is a fundamental task for the understanding of quantum phases of matter, with a number of potential applications in quantum technologies. In this work, we use digital quantum simulation as a…
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 Eigensolver (VQE) is a hybrid algorithm for finding the minimum eigenvalue/vector of a given Hamiltonian by optimizing a parametrized quantum circuit (PQC) using a classical computer. Sequential optimization methods,…
This paper presents a boundary-integral equation (BIE) method for the calculation of poloidal axisymmetric magnetic fields applicable in a wide range of ac frequencies. The method is based on the vector potential formulation and it uses the…
Quantum-mechanical (QM) and classical embedding models approximate a supermolecular quantum chemical calculation. This is particularly useful when the supermolecular calculation has a size that is out of reach for present QM models.…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
The relativistic multiconfiguration Dirac-Hartree-Fock (MCDHF) and the non-relativistic multiconfiguration Hartree-Fock (MCHF) methods have been employed to calculate the magnetic dipole and electric quadrupole hyperfine structure constants…
Correlated ab-initio ground-state calculations, using relativistic energy-consistent pseudopotentials, are performed for six II-VI semiconductors. Valence ($ns,np$) correlations are evaluated using the coupled cluster approach with single…
We propose an efficient circuit structure of variational quantum circuit \textit{Ans\"{a}tze} used for the variational quantum eigensolver (VQE) algorithm in calculating gapped topological phases on the currently feasible noisy…