Related papers: Mind the gap between theory and experiment

Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…

Plasmonic nanopatch antennas that incorporate dielectric gaps hundreds of picometers to several nanometers thick have drawn increasing attention over the past decade because they confine electromagnetic fields to grossly sub-diffraction…

We present an ab-initio study of the hybridization of localized surface plasmons in a metal nanoparticle dimer. The atomic structure, which is often neglected in theoretical studies of quantum nanoplasmonics, has a strong impact on the…

Quantum nanosystems involve the coupled dynamics of fermions or bosons across multiple scales in space and time. Examples include quantum dots, superconducting or magnetic nanoparticles, molecular wires, and graphene nanoribbons. The number…

In most of the cases, the experimental study of Nanotechnology involves high cost for Laboratory set-up and the experimentation processes were also slow. So, one cannot rely on experimental nanotechnology alone. As such, the Computer-Based…

Recent results have shown unprecedented control over separation distances between two metallic elements hundreds of nanometers in size, underlying the effects of free-electron nonlocal response also at mid-infrared wavelengths. Most of…

This paper is concerned with efficient representations and approximations of the solution to the scattering problem by a system of strongly coupled plasmonic particles. Three schemes are developed: the first is the resonant expansion which…

The combination of theory and simulation is necessary in the investigation of properties of complex systems where each method alone cannot do the task properly. Theory needs simulation to test ideas and to check approximations. Simulation…

Herein, we investigate the optical properties of quantum plasmonic metasurfaces composed of metallic nano-objects with subnanometer gaps according to the time-dependent density functional theory, a fully quantum mechanical approach. When…

The nanoscale interaction between single emitters and plasmonic structures is traditionally studied by relying on near-perfect, deterministic, nanoscale-control. This approach is ultra-low throughput thus rendering systematic studies…

Electromechanics is the field of studying the interaction between microwave resonators and mechanical oscillators. It has been an interesting topic in the recent decade due to its numerous potential applications in science and technology,…

Decades of work on beam deformation on reflection, and especially on lateral shifts, have spread the idea that a reflected beam is larger than the incident beam. However, when the right conditions are met, a beam reflected by a multilayered…

Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density…

Molecular simulations and biophysical experiments can be used to provide independent and complementary insights into the molecular origin of biological processes. A particularly useful strategy is to use molecular simulations as a modelling…

Many experimental systems consist of large ensembles of uncoupled or weakly interacting elements operating as a single whole; this is the case in many experimental systems in nano-optics and plasmonics including colloidal solutions,…

We propose and analyze a scheme to interface individual neutral atoms with nanoscale solid-state systems. The interface is enabled by optically trapping the atom via the strong near-field generated by a sharp metallic nanotip. We show that…

Gap plasmonics deals with the properties of surface plasmons in the narrow region between two metallic nanoparticles forming the gap. For sub-nanometer gap distances electrons can tunnel between the nanoparticles leading to the emergence of…

This chapter summarizes several approaches combining theory, simulation and experiment that aim for a better understanding of phenomena in lipid bilayers and membrane protein systems, covering topics such as lipid rafts, membrane mediated…

We discuss how simulations of mechanical properties of materials require descriptions at many different length scales --- from the nanoscale where an atomic description is appropriate, through a mesoscale where dislocation based…

Localized surface plasmon resonances possess very interesting properties for a wide variety of sensing applications. In many of the existing applications only the intensity of the reflected or transmitted signals is taken into account,…