Related papers: Density Functional Tight-Binding Captures Plasmon-…
Generation of energetic (hot) electrons is an intrinsic property of any plasmonic nanostructure under illumination. Simultaneously, a striking advantage of metal nanocrystals over semiconductors lies in their very large absorption cross…
This study examines the Raman scattering and charge transfer properties of molecules adsorbed on the surface of a tetrahedral Au$_{120}$ nanoparticle based on the time-dependent density functional tight-binding (TD-DFTB) method. We study…
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…
We determined a full 3D atomic structure of a dumbbell-shaped Pt nanoparticle formed by a coalescence of two nanoclusters using deep learning assisted atomic electron tomography. Formation of double twin boundary was clearly observed at the…
We present a new approach to studying nanoparticle collisions using Density Functional based Tight Binding (DFTB). A novel DFTB parameterisation has been developed to study the collision process of Sn and Si nanoparticles (NPs) using…
Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These phenomena require approximations that go beyond the…
We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…
The static resistivity of dense Al and Au plsmas are calculated where all the needed inputs are obtained from density functional theory (DFT). This is used as input for a study of the dynamic conductivity. These calculations involve a…
Metallic nanoparticles embedded in dielectrics permit enhanced capture of light at specific wavelengths through excitation of plasmons, i.e. the quanta of coherent and collective oscillations of large concentrations of nearly free…
We report on a theoretical derivation of the electronic dielectric response of semiconductor nanocrystals using a tight-binding framework. Extending to the nanoscale the Hanke and Sham approach [Phys. Rev. B 12, 4501 (1975)] developed for…
Scattering from metal nanoparticles near their localized plasmon resonance; especially, the resonances of noble metals which are mostly in the visible or infrared part of the electromagnetic spectrum; is a way of improving light absorption…
Ultracold atom-traps on a chip enhances the practical application of atom traps in quantum information processing, sensing, and metrology. Plasmon mediated near-field optical potentials are promising for trapping atoms. The combination of…
Colloidal nanocrystals are a promising fluorescent class of materials, whose spontaneous emission features can be tuned over a broad spectral range via their composition, geometry and size. However, towards embedding nanocrystals films in…
We present a fast and efficient tight-binding (TB) method for simulating scanning tunneling microscopy (STM) imaging of adsorbate molecules on ultrathin insulating films. Due to the electronic decoupling of the molecule from the metal…
Hybrid plasmonic devices involve a nanostructured metal supporting localized surface plasmons to amplify light-matter interaction, and a non-plasmonic material to functionalize charge excitations. Application-relevant epitaxial…
In this paper, we present a theoretical investigation of photoabsorption spectrum of the newly synthesized hydrogenated cluster of aluminium, Al4H6. The calculations are performed within the wave-function-based semi-empirical method…
In plasmonics, and particularly in plasmonic photochemistry, the effect of hot-electron generation is an exciting phenomenon driving new fundamental and applied research. However, obtaining a microscopic description of the hot-electron…
Heterogeneous catalysis of adsorbates on metallic surfaces mediated by plasmon has potential high photoelectric conversion efficiency and controllable reaction selectivity. Theoretical modeling of dynamical reaction processes provides…
We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent…
Deterministic optical manipulation of fluorescent nanodiamonds (FNDs) in fluids has emerged as an experimental challenge in multimodal biological imaging. Designing and developing nano-optical trapping strategies to serve this purpose is an…