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A family of Variational Quantum Eigensolver (VQE) methods is designed to maximize the resource of existing noisy intermediate-scale quantum (NISQ) devices. However, VQE approaches encounter various difficulties in simulating molecules of…
Higher-order singular value decomposition (HOSVD) is a celebrated tool for tensor data analysis. The sequential HOSVD was recently generalized to the quaternion domain, while a naive quaternion extension of the classical HOSVD% by De…
We propose quantum-selected configuration interaction (QSCI), a class of hybrid quantum-classical algorithms for calculating the ground- and excited-state energies of many-electron Hamiltonians on noisy quantum devices. Suppose that an…
Solid-state quantum sensors based on ensembles of nitrogen-vacancy (NV) centers in diamond have emerged as powerful tools for precise sensing applications. Nuclear spin sensors are particularly well-suited for applications requiring long…
To expand the existing QUEST database of accurate vertical transition energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril et al.~\textit{WIREs Comput.~Mol.~Sci.} \textbf{2021}, \textit{11}, e1517}], we have modeled more than 100…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
In this paper, we introduce a Homogeneous Second-Order Descent Method (HSODM) using the homogenized quadratic approximation to the original function. The merit of homogenization is that only the leftmost eigenvector of a gradient-Hessian…
We demonstrate the effectiveness of a novel phase-noise-tolerant, variational-autoencoder-based equalization scheme for space-division-multiplexed (SDM) transmission in an experiment over 150km of randomly-coupled multi-core fibers.
Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schr\"odinger equation for reagent and product states of most relevant chemical process is, however, unfeasible.…
In this paper, we report on a correctly scaling novel coupled cluster singles and doubles (CCSD) implementation for arbitrary high-spin open-shell states. The chosen cluster operator is completely spin-free, i.e. employs spatial…
We propose an approach to approximately implement the variational coupled cluster (VCC) theory on quantum computers, which struggles with exponential scaling of computational costs on classical computers. To this end, we employ expanding…
Cavity quantum electrodynamics (QED) generalizations of time-dependent (TD) density functional theory (DFT) and equation-of-motion (EOM) coupled-cluster (CC) theory are used to model small molecules strongly coupled to optical cavity modes.…
Very recently, we have introduced correlation consistent effective core potentials (ccECPs) derived from many-body approaches with the main target being its use in explicitly correlated methods but also in mainstream approaches. The ccECPs…
We present a nucleus-dependent valence-space approach for calculating ground and excited states of nuclei, which generalizes the shell-model in-medium similarity renormalization group to an ensemble reference with fractionally filled…
We propose a complex-valued neural-network (CV-NN) framework to optimally configure stacked intelligent surfaces (SIS) in next-generation multi-antenna systems. Unlike conventional solutions that separately tune analog metasurface phases or…
Continuous-variable quantum key distribution (CV-QKD) has been proposed as a method for securely exchanging keys to protect against the security concerns caused by potential advancements in quantum computing. In addition to optical fibre…
This paper devises a novel lowest-order conforming virtual element method (VEM) for planar linear elasticity with the pure displacement/traction boundary condition. The main trick is to view a generic polygon $K$ as a new one…
The possibility of performing quantum chemical calculations using quantum computers has attracted much interest. In this regard, variational quantum deflation (VQD) is a quantum-classical hybrid algorithm for the calculation of excited…
This study concerns with singularly perturbed systems of second-order reaction-diffusion equations in ODE's. To handle this type of problems, a numerical-asymptotic hybrid method is employed. In this hybrid method, an efficient asymptotic…
We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This…