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The quantum hybrid algorithm has become a very promising and speedily method today for solving the larger-scale optimization in the noisy intermediate-scale quantum (NISQ) era. The unit commitment (UC) problem is a fundamental problem in…
The performance of quantum algorithms for eigenvalue problems, such as computing Hamiltonian spectra, depends strongly on the overlap of the initial wavefunction and the target eigenvector. In a basis of Slater determinants, the…
Planning energy production is a challenging task due to its cost-sensitivity, fast-moving energy markets, uncertainties in demand, and technical constraints of power plants. Thus, more complex models of this so-called \emph{unit commitment…
We apply the microscopic coupled-cluster method (CCM) to the spin-$1\over2$ $XXZ$ models on both the one-dimensional chain and the two-dimensional square lattice. Based on a systematic approximation scheme of the CCM developed by us…
Non-unitary theories are commonly seen in the classical simulations of quantum systems. Among these theories, the method of moments of coupled-cluster equations (MMCCs) and the ensuing classes of the renormalized coupled-cluster (CC)…
A brief review is given of the physical implementation of quantum computation within spin systems or other two-state quantum systems. The importance of the controlled-NOT or quantum XOR gate as the fundamental primitive operation of quantum…
The iterative qubit coupled cluster (iQCC) method is a systematic variational approach to solve the electronic structure problem on universal quantum computers. It is able to use arbitrarily shallow quantum circuits at expense of iterative…
Quantum computation represents a revolutionary approach for solving problems in quantum chemistry. However, due to the limited quantum resources in the current noisy intermediate-scale quantum (NISQ) devices, quantum algorithms for large…
The aim of this work is to develop the relevant formalism for performing coupled-cluster (CC) calculations in nuclear matter and neutron star matter, including thereby important correlations to infinite order in the interaction and testing…
A scheme for decoupling and selectively recoupling large networks of dipolar-coupled spins is proposed. The scheme relies on a combination of broadband, decoupling pulse sequences applied to all the nuclear spins with a band-selective pulse…
Reliable uncertainty quantification (UQ) is essential for developing machine-learned interatomic potentials (MLIPs) in predictive atomistic simulations. Conformal prediction (CP) is a statistical framework that constructs prediction…
Solving the electronic Schrodinger equation for strongly correlated ground states is a long-standing challenge. We present quantum algorithms for the variational optimization of wavefunctions correlated by products of unitary operators,…
We present the first implementation and computation of electron spin resonance isotropic hyperfine coupling constants (HFCs) on quantum hardware. As illustrative test cases, we compute the HFCs for the hydroxyl radical (OH$^{\bullet}$),…
Quantum reservoir computing (QRC) is a hardware-implementation-friendly quantum neural network scheme with minimal physical system requirements and a proven advantage over classical counterparts. We use an extension of the positive-P phase…
One of the most challenging problems for the realization of a scalable quantum computer is to design a physical device that keeps the error rate for each quantum processing operation low. These errors can originate from the accuracy of…
The paradigm of variational quantum classifiers (VQCs) encodes \textit{classical information} as quantum states, followed by quantum processing and then measurements to generate classical predictions. VQCs are promising candidates for…
The enormous theoretical potential of Quantum Information Processing (QIP) is driving the pursuit for its practical realization by various physical techniques. Currently Nuclear Magnetic Resonance (NMR) has been the forerunner by…
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing…
We propose a relativistic unitary coupled cluster (UCC) expectation value approach for computing first-order properties of heavy-element systems. Both perturbative (UCC3) and non-perturbative (qUCC) commutator-based formulations are applied…
The coupled cluster method (CCM) is a method of quantum many-body theory that may provide accurate results for the ground-state properties of lattice quantum spin systems even in the presence of strong frustration and for lattices of…