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Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…
While historically many quantum mechanical simulations of molecular dynamics have relied on the Born-Oppenheimer approximation to separate electronic and nuclear behavior, recently a lot of interest has arisen towards quantum effects in…
The reconfigurable intelligent surface (RIS) technology has attracted interest due to its promising coverage and spectral efficiency features. However, some challenges need to be addressed to realize this technology in practice. One of the…
Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces. This understanding is crucial for the rational design of new solid catalysts as well as materials to store energy and mitigate greenhouse…
A fourth-order exponential time differencing (ETD) Runge-Kutta scheme with dimensional splitting is developed to solve multidimensional non-linear systems of reaction-diffusion equations (RDE). By approximating the matrix exponential in the…
Creating materials with structure that is independently controllable at a range of scales requires breaking naturally occurring hierarchies. Breaking these hierarchies can be achieved via the decoupling of building block attributes from…
The minimum amount of thermodynamic work required in order to implement a quantum computation or a quantum state transformation can be quantified using frameworks based on the resource theory of thermodynamics, deeply rooted in the works of…
Quantum entanglement shared by remote network nodes serves as a valuable resource for promising applications in distributed computing, cryptography, and sensing. However, distributing entanglement with high-quality via fiber optic routes…
Image restoration is a long-standing problem in low-level computer vision with many interesting applications. We describe a flexible learning framework based on the concept of nonlinear reaction diffusion models for various image…
In this paper, a novel QR decomposition-based compression scheme is combined with a volume integral equations method for the fast and efficient numerical computation of the scattering of electromagnetic fields from large scale metasurfaces,…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
In this paper, a non-intrusive reduced-order model (ROM) for parametric reactor kinetics simulations is presented. Time-dependent ROMs are notoriously data intensive and difficult to implement when nonlinear multiphysics phenomena are…
Nonlinear systems and interaction forces are pervasive in many scientific fields, such as nanoscale metrology and materials science, but their accurate identification is challenging due to their complex behaviour and inaccessibility of…
Dynamical decoupling (DD) is a low-overhead method for quantum error suppression. Despite extensive work in DD design, finding pulse sequences that optimally decouple computational qubits on noisy quantum hardware is not well understood. In…
Dynamical decoupling techniques are a versatile tool for engineering quantum states with tailored properties. In trapped ions, nested layers of continuous dynamical decoupling by means of radio-frequency field dressing can cancel dominant…
This article proposes a novel computational modeling approach for short-ranged molecular interactions between curved slender fibers undergoing large 3D deformations, and gives a detailed overview how it fits into the framework of existing…
Electronic polarization and dispersion are decisive actors in determining interaction energies between molecules. These interactions have a particularly profound effect on excitation energies of molecules in complex environments, especially…
We study theoretically the possibilities of coupling the quantum mechanical motion of a trapped charged particle (e.g. ion or electron) to quantum degrees of freedom of superconducting devices, nano-mechanical resonators and quartz bulk…
Over the past years, radiofrequency ion traps have become an attractive platform for studying chemical reactions as they enable a high degree of control over ion-molecule dynamics. In this review, we summarize techniques for the trapping…
We construct range-separated double-hybrid schemes which combine coupled-cluster or random-phase approximations with a density functional based on a two-parameter Coulomb-attenuating-method-like decomposition of the electron-electron…