Related papers: MsSpec-DFM (Dielectric function module): Towards a…
We present the first public release of plasmonX, a novel open-source code for simulating the plasmonic response of complex nanostructures. The code supports both fully atomistic and implicit descriptions of nanomaterials. In particular, it…
The random-phase-approximation (RPA) method with separable residual forces (SRPA) is proposed for the description of multipole electric oscillations of valence electrons in deformed alkali metal clusters. Both the deformed mean field and…
Metamaterials are known to exhibit a variety of electromagnetic properties non-existing in nature. We show that an all-dielectric (non-magnetic) system consisting of deep subwavelength, high permittivity resonant spheres possess effective…
Freed from phase-matching constraints, plasmonic metasurfaces have contributed significantly to the control of the optical nonlinearity and enhancing the nonlinear generation efficiency by engineering subwavelength meta-atoms. However, the…
We investigate the frontier between classical and quantum plasmonics in highly doped semiconductor layers. The choice of a semiconductor platform instead of metals for our study permits an accurate description of the quantum nature of the…
We propose a design for optical-frequency double-negative metamaterials (DMNs) in which the unit cell is formed by a single-layer plasmonic inclusion. By introducing some properly arranged stepwise modulations onto the inclusions, the…
In this paper we use a splitting technique to develop new multiscale basis functions for the multiscale finite element method (MsFEM). The multiscale basis functions are iteratively generated using a Green's kernel. The Green's kernel is…
Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…
The use of effective local Coulomb interactions that are dynamical, that is, frequency-dependent, is an efficient tool to describe the effect of long-range Coulomb interactions and screening thereof in solids. The dynamical character of the…
Metal-dielectric interfaces of various geometries are fundamental photonic material platforms for surface plasmons. Surface plasmon polaritons and localized surface plasmons are two surface plasmon modes that are excited on planar and…
Ideal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler-Rauk-Baerends-Daul multiplet sum method (MSM) provides a pragmatic…
The optoelectronic properties of nanoscale systems such as carbon nanotubes (CNTs), graphene nanoribbons and transition metal dichalcogenides (TMDCs) are determined by their dielectric function. This complex, frequency dependent function is…
An ensemble of electrons trapped above superfluid helium offers a paradigm system for investigating and controlling collective charge dynamics in low-dimensional electronic matter. Of particular interest is the ability to spatially control…
In this article, we derive a magnetic dipole model for two identical, electrically conducting, and permeable spheres that are exposed to an oscillating homogeneous magnetic field. Our model predicts both amplitude and phase of the induced…
We extend the density-functional theory for superconductors (SCDFT) to take account of the dynamical structure of the screened Coulomb interaction. We construct an exchange-correlation kernel in the SCDFT gap equation on the basis of the…
The spectral response and directional scattering of semiconductor-oxide core-shell spherical microparticles embedded in an insulating medium at low volume fraction are computed using Mie Theory and Multiscale Modelling methods. The surface…
Pretrained diffusion models (DMs) have recently been popularly used in solving inverse problems (IPs). The existing methods mostly interleave iterative steps in the reverse diffusion process and iterative steps to bring the iterates closer…
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…
Distributed point charge models (DCM) and their minimal variants (MDCM) have been integrated with tools widely used for condensed-phase simulations, including a virial-based barostat and a slow-growth algorithm for thermodynamic…
Bethe-Salpeter equation (BSE) in the self-consistent Hartree-Fock (HF) basis is often used for describing complex many-body effects in material science applications. Its exact solution on the real-frequency axis at finite temperature for…