Related papers: Mixed Atomistic-Implicit Quantum/Classical Approac…

Surface-Enhanced Raman Scattering (SERS) allows for detection and identification of molecular vibrational fingerprints in minute sample quantities. The SERS process can be also exploited for optical manipulation of molecular vibrations. We…

Multimodal learning aims to enhance perceptual and decision-making capabilities by integrating information from diverse sources. However, classical deep learning approaches face a critical trade-off between the high accuracy of black-box…

The development of high-performance electron sources requires theoretical frameworks that accurately link the microscopic electronic properties of cathode materials to their macroscopic photoemission observables. Here, we present a…

A monolithic coupling between the material point method (MPM) and the finite element method (FEM) is presented. The MPM formulation described is implicit, and the exchange of information between particles and background grid is minimized.…

Hybrid quantum mechanics / molecular mechanics (QM/MM) models successfully describe the properties of biological macromolecules. However, most QM/MM methodologies are constrained to unrealistic gas phase models, thus limiting their…

Several methods in nonadiabatic molecular dynamics are based on Madelung's hydrodynamic description of nuclear motion, while the electronic component is treated as a finite-dimensional quantum system. In this context, the quantum potential…

Hybrid quantum-classical machine learning offers a promising direction for advancing automated quality control in industrial settings. In this study, we investigate two hybrid quantum-classical approaches for classifying defects in…

We employ various quantum-mechanical approaches for studying the impact of electric fields on both nonretarded and retarded noncovalent interactions between atoms or molecules. To this end, we apply perturbative and non-perturbative methods…

Time-domain Boundary Element Methods (BEM) have been successfully used in acoustics, optics and elastodynamics to solve transient problems numerically. However, the storage requirements are immense, since the fully populated system matrices…

The approximate representation of a quantum solid as an equivalent composite semi-classical solid is considered for insulating materials. The composite is comprised of point ions moving on a potential energy surface. In the classical bulk…

We develop a novel approach to ultrafast optical modulation of quantum-mechanical phenomena at the interface of plasmonic metals. Focusing on efficient and versatile nanoparticle-on-mirror plasmonic nanocavities, we discuss indirect control…

We review recent progress and future prospects of matter wave interferometry with complex organic molecules and inorganic clusters. Three variants of a near-field interference effect, based on diffraction by material nanostructures, at…

Enormous activity in the Quantum Computing area has resulted in considering them to solve different difficult problems, including those of applied nature, together with classical computers. An attempt is made in this work to nail down a…

We introduce a hybrid method for dielectric-metal composites that describes the dynamics of the metallic system classically whilst retaining a quantum description of the dielectric. The time-dependent dipole moment of the classical system…

This work studies the feasibility of applying quantum kernel methods to a real consumer classification task in the NISQ regime. We present a hybrid pipeline that combines a quantum-kernel Support Vector Machine (Q-SVM) with a quantum…

We study theoretically the quantum optical properties of hybrid molecules composed of an individual quantum dot and a metallic nanoparticle. We calculate the resonance fluorescence of this hybrid system. Its incoherent part, the one arising…

We construct a model for n-level atoms coupled to quantized electromagnetic fields in a fibrillar geometry. In the slowly varying envelope and rotating wave approximations, the equations of motion are shown to satisfy a zero curvature…

We introduce an active-space embedding framework for core-level spectroscopies that connects localized atomic multiplets to continuum resonances within a plane-wave DFT/PAW description. The approach is complementary to widely used…

We propose an efficient and accurate parametric finite element method (PFEM) for solving sharp-interface continuum models for solid-state dewetting of thin films with anisotropic surface energies. The governing equations of the…

Nonlinear optics is essential for many recent photonic technologies. Here, we introduce a novel multi-scale approach to simulate the nonlinear optical response of molecular nanomaterials combining ab initio quantum-chemical and classical…