Related papers: Critical Limitations in Quantum-Selected Configura…
For a theoretical understanding of the reactivity of complex chemical systems, relative energies of stationary points on potential energy hypersurfaces need to be calculated to high accuracy. Due to the large number of intermediates present…
Lattice networks with dissipative interactions are often employed to analyze materials with discrete micro- or meso-structures, or for a description of heterogeneous materials which can be modelled discretely. They are, however,…
Quadratic discriminant analysis (QDA) is a standard tool for classification due to its simplicity and flexibility. Because the number of its parameters scales quadratically with the number of the variables, QDA is not practical, however,…
Quantum chromodynamics (QCD) at non-zero isospin chemical potential is studied in a canonical approach by analyzing systems of fixed isospin number density. To construct these systems, we develop a range of new algorithms for performing the…
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…
Quantum Chemistry (QC) is one of the most promising applications of Quantum Computing. However, present quantum processing units (QPUs) are still subject to large errors. Therefore, noisy intermediate-scale quantum (NISQ) hardware is…
Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact…
The recovery of classical chaotic dynamics from quantum systems has long been a subject of interest. Furthermore, recent work indicates that quantum chaos may well be significant in quantum information processing. In this paper we discuss…
Mixed discrete-continuous optimization is central to engineering design, where discrete choices interact with continuous fields. These problems are difficult due to high-dimensional, complex search spaces. To tackle them, Quantum Annealing…
Configuration-Interaction (CI) models are approximations to the electronic Schr\"odinger equation which are widely used for numerical electronic structure calculations in quantum chemistry. Based on our recent closed-form asymptotic results…
Quantum computing (QC) is a new paradigm offering the potential of exponential speedups over classical computing for certain computational problems. Each additional qubit doubles the size of the computational state space available to a QC…
Quantum computers are appealing for their ability to solve some tasks much faster than their classical counterparts. It was shown in [Aspuru-Guzik et al., Science 309, 1704 (2005)] that they, if available, would be able to perform the full…
Variational quantum algorithms are considered to be appealing applications of near-term quantum computers. However, it has been unclear whether they can outperform classical algorithms or not. To reveal their limitations, we must seek a…
We investigate the fundamental expressivity limits of quantum reservoir computing (QRC) by establishing a formal connection to parametrized quantum circuit quantum machine learning (PQC-QML). We analytically prove, and numerically…
The growing prevalence of near-term intermediate-scale quantum (NISQ) systems has brought forth a heightened focus on the issue of circuit reliability. Several quantum computing activities, such as circuit design and multi-qubit mapping,…
We explore the simulation of conical intersections (CIs) on quantum devices, setting the groundwork for potential applications in nonadiabatic quantum dynamics within molecular systems. The intersecting potential energy surfaces of…
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…
The still-maturing noisy intermediate-scale quantum (NISQ) technology faces strict limitations on the algorithms that can be implemented efficiently. In quantum chemistry, the variational quantum eigensolver (VQE) algorithm has become…
A new approach is presented to improve the performance of semiempirical quantum mechanical (SQM) methods in the description of noncovalent interactions. To show the strategy, the PM6 Hamiltonian was selected, although, in general, the…
Computational Fluid Dynamics (CFD) is central to science and engineering, but faces severe scalability challenges, especially in high-dimensional, multiscale, and turbulent regimes. Traditional numerical methods often become prohibitively…