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An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3 and CCSDT in computing selected Oxygen, Carbon and Nitrogen K-edge (vertical) core…
Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…
Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum algorithms, designed specifically for quantum computers, can…
Downfolding coupled cluster (CC) techniques are powerful tools for reducing the dimensionality of many-body quantum problems. This work investigates how ground-state downfolding formalisms can target excited states using non-Aufbau…
The one-dimensional Ising model with its connections to several physical concepts plays a vital role in comprehension of several principles, phenomena and numerical methods. The Hamiltonian of a coupled one-dimensional dissipative spin…
Variational quantum eigensolver (VQE) is a hybrid quantum-classical technique that leverages noisy intermediate scale quantum (NISQ) hardware to obtain the minimum eigenvalue of a model Hamiltonian. VQE has so far been used to simulate…
In this paper, we consider numerical approximations for the viscous Cahn-Hilliard equation with hyperbolic relaxation. This type of equations processes energy-dissipative structure. The main challenge in solving such a diffusive system…
The negative hydrogen ion is the first three body quantum problem whose ground state energy is calculated using the `Chandrasekhar Wavefunction' that accounts for the electron-electron correlation. Solving multi-body systems is a daunting…
We report in this paper an implementation of 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the calculation of ionization potential (IP), electron affinity (EA)…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
The present paper develops the ideas introduced in {\em cond-mat/0312673}. The construction of a hybrid discrete-continuous model of layered superconductors is briefly presented. The model bases on the classic Lawrence-Doniach scenario with…
Rapid progress in developing near- and long-term quantum algorithms for quantum chemistry has provided us with an impetus to move beyond traditional approaches and explore new ways to apply quantum computing to electronic structure…
The utility of effective model spaces in quantum simulations of non-relativistic quantum many-body systems is explored in the context of the Lipkin-Meshkov-Glick model of interacting fermions. We introduce an iterative…
Ab initio methods based on the second-order and higher connected moments, or cumulants, of a reference function have seen limited use in the determination of correlation energies of chemical systems throughout the years. Moment-based…
We present a large-scale experimental study of quantum-computing-based molecular simulation carried out on IQM's Sirius 24-qubit superconducting processor, utilizing up to 16 operational qubits. The work employs Sample-based Quantum…
Electron-positron clusters are studied using a quantum hydrodynamic model that includes Coulomb and exchange interactions. A variational Lagrangian method is used to determine their stationary and dynamical properties. The cluster static…
Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the…
In truncated coupled-cluster (CC) theories, non-variational and/or generally complex ground-state energies can occur. This is due to the non-Hermitian nature of the similarity transformed Hamiltonian matrix in combination with CC…
High-order virtual excitations play an important role in microscopic models of nuclear reactions at intermediate energies. However, the factorial growth of their complexity has prevented their consistent inclusion in ab initio many-body…
A determination of the excited energy eigenstates of the nucleon, $s=c{1}{2}$, $I={1}{2}$, $N^{\pm}$, is presented in full QCD using 2+1 flavor PACS-CS gauge configurations. The correlation-matrix method is used and is built using standard…