相关论文: Fully Atomistic Modeling of Realistic Plasmonic Ma…
Investigating nanoplasmonics using time-dependent approaches permits shedding light on the dynamic optical properties of plasmonic structures, which are intrinsically connected with their potential applications in photochemistry and…
A novel fully atomistic multiscale classical approach to model the optical response of solvated real-size plasmonic nanoparticles (NPs) is presented. The model is based on the coupling of the Frequency Dependent Fluctuating Charges and…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
The description of optical properties of subnanometer junctions is particularly challenging. Purely classical approaches fail, because the quantum nature of electrons needs to be considered. Here we report on a novel classical fully…
In this work we introduce an effective approach to quantize the electromagnetic response of plasmonic metallic nanostructures. Their shape is arbitrary and they feature a realistic description of the frequency-dependent metal dielectric…
Force-based atomistic-continuum hybrid methods are the only known pointwise consistent methods for coupling a general atomistic model to a finite element continuum model. For this reason, and due to their algorithmic simplicity, force-based…
Graphene plasmonics is a rapidly growing field with multiple potential applications. One of the standard ways to study plasmons in graphene is by fabricating an array of graphene nanoribbons where nanoribbon edges provide the efficient…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
The interaction of electromagnetic waves with metallic nanostructures generates resonant oscillations of the conduction-band electrons at the metal surface. These resonances can lead to large enhancements of the incident field and to the…
A new method is presented to generate atomic structures that reproduce the essential characteristics of arbitrary material systems, phases, or ensembles. Previous methods allow one to reproduce the essential characteristics (e.g. chemical…
We present an analytical model for describing complex dynamics of a hybrid system consisting of interacting classical and quantum resonant structures. Classical structures in our model correspond to plasmonic nano-resonators of different…
We present a variant of the recently developed quantum corrected model (QCM) for plasmonic nanoparticles [Nature Commun. 3, 825 (2012)] using non-local boundary conditions. The QCM accounts for electron tunneling in narrow gap regions of…
Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to the nanometer scale. In general, an accurate parametrization…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
The quantization of plasmons has been analyzed mostly under the assumption of an infinite-sized bulk medium interacting with the electromagnetic field. We reformulate it for finite-size media, such as metallic or dielectric nano-structures,…
Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
This manuscript provides a general approach to the investigation of field quantization in high-curvature geometries. The models and calculations can help with understanding the elastic and inelastic scattering of photons and electrons in…
A promising trend in plasmonics involves shrinking the size of plasmon-supporting structures down to a few nanometers, thus enabling control over light-matter interaction at extreme-subwavelength scales. In this limit, quantum mechanical…