Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Non-empirical atomistic dipole-interaction-model for quantum plasmon simulation of nanoparticles.

ABSTRACT: Plasmonic nanoparticles in the quantum regime exhibit characteristic optical properties that cannot be described by classical theories. Time-dependent density functional theory (TDDFT) is rising as a versatile tool for study on such systems, but its application has been limited to very small clusters due to rapidly growing computational costs. We propose an atomistic dipole-interaction-model for quantum plasmon simulations as a practical alternative. Namely the atomic dipole approximation represents induced dipoles with atomic polarizabilities obtained from TDDFT without empirical parameters. It showed very good agreement with TDDFT for plasmonic spectra of small silver clusters at much lower computational cost, though it is not appropriate for molecular-like excitations. It could also reproduce the plasmonic band shift experimentally observed in sub-10 nm silver particles.

SUBMITTER: Lim J

PROVIDER: S-EPMC5693991 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Non-empirical atomistic dipole-interaction-model for quantum plasmon simulation of nanoparticles.

Lim Jaechang J Kang Sungwoo S Kim Jaewook J Kim Woo Youn WY Ryu Seol S

Scientific reports 20171117 1

Plasmonic nanoparticles in the quantum regime exhibit characteristic optical properties that cannot be described by classical theories. Time-dependent density functional theory (TDDFT) is rising as a versatile tool for study on such systems, but its application has been limited to very small clusters due to rapidly growing computational costs. We propose an atomistic dipole-interaction-model for quantum plasmon simulations as a practical alternative. Namely the atomic dipole approximation repres ...[more]

PMID: 29150649

Similar Datasets

Interaction of atomic systems with quantum vacuum beyond electric dipole approximation.

Project description:The photonic environment can significantly influence emission properties and interactions among atomic systems. In such scenarios, frequently the electric dipole approximation is assumed that is justified as long as the spatial extent of the atomic system is negligible compared to the spatial variations of the field. While this holds true for many canonical systems, it ceases to be applicable for more contemporary nanophotonic structures. To go beyond the electric dipole approximation, we propose and develop in this article an analytical framework to describe the impact of the photonic environment on emission and interaction properties of atomic systems beyond the electric dipole approximation. Particularly, we retain explicitly magnetic dipolar and electric quadrupolar contributions to the light-matter interactions. We exploit a field quantization scheme based on electromagnetic Green's tensors, suited for dispersive materials. We obtain expressions for spontaneous emission rate, Lamb shift, multipole-multipole shift and superradiance rate, all being modified with dispersive environment. The considered influence could be substantial for suitably tailored nanostructured photonic environments, as demonstrated exemplarily.

| S-EPMC7125098 | biostudies-literature

Quantum Fisher information of two atoms with dipole-dipole interaction under the environment of phase noise lasers.

Project description:We investigate the parameter estimation problems of two-atom system driven by the phase noise lasers (PNLs) environment. And we give a general method of numeric solution to handle the problems of atom system under the PNLs environment. The calculation results of this method on Quantum Fisher Information (QFI) are consistent with our former results. Moreover, we consider the dipole-dipole (d-d) interaction between the atoms under PNLs environment with the collective decay, and the results show that larger d-d interaction and smaller collective decay rate lead to larger QFI of the two-atom system. So the collective decay will destroy the QFI while the d-d interaction will preserve the QFI, these results can be used to protect the QFI of two-atom system driven by the PNLs environment.

| S-EPMC8551341 | biostudies-literature

Tunable Dipole Surface Plasmon Resonances of Silver Nanoparticles by Cladding Dielectric Layers.

Project description:The tunability of surface plasmon resonance can enable the highest degree of localised surface plasmon enhancement to be achieved, based on the emitting or absorbing wavelength. In this article, tunable dipole surface plasmon resonances of Ag nanoparticles (NPs) are realized by modification of the SiO2 dielectric layer thicknesses. SiO2 layers both beneath and over the Ag NPs affected the resonance wavelengths of local surface plasmons (LSPs). By adjusting the SiO2 thickness beneath the Ag NPs from 5 nm to 20 nm, the dipole surface plasmon resonances shifted from 470 nm to 410 nm. Meanwhile, after sandwiching the Ag NPs by growing SiO2 before NPs fabrication and then overcoating the NPs with various SiO2 thicknesses from 5 nm to 20 nm, the dipole surface plasmon resonances changed from 450 nm to 490 nm. The SiO2 cladding dielectric layer can tune the Ag NP surface charge, leading to a change in the effective permittivity of the surrounding medium, and thus to a blueshift or redshift of the resonance wavelength. Also, the quadrupole plasmon resonances were suppressed by the SiO2 cladding layer because the dielectric SiO2 can suppress level splitting of surface plasmon resonances caused by the Ag NP coupling effect.

| S-EPMC4517390 | biostudies-other

Interactions Between Nucleosomes: From Atomistic Simulation to Polymer Model.

Project description:The organization of genomes in space and time dimension plays an important role in gene expression and regulation. Chromatin folding occurs in a dynamic, structured way that is subject to biophysical rules and biological processes. Nucleosomes are the basic unit of chromatin in living cells, and here we report on the effective interactions between two nucleosomes in physiological conditions using explicit-solvent all-atom simulations. Free energy landscapes derived from umbrella sampling simulations agree well with recent experimental and simulation results. Our simulations reveal the atomistic details of the interactions between nucleosomes in solution and can be used for constructing the coarse-grained model for chromatin in a bottom-up manner.

| S-EPMC8072053 | biostudies-literature

Simulation of Forces between Humid Amorphous Silica Surfaces: A Comparison of Empirical Atomistic Force Fields.

Project description:Atmospheric humidity strongly influences the interactions between dry granular particles in process containers. To reduce the energy loss in industrial production processes caused by particle agglomeration, a basic understanding of the dependence of particle interactions on humidity is necessary. Hence, in this study, molecular dynamic simulations were carried out to calculate the adhesion between silica surfaces in the presence of adsorbed water. For a realistic description, the choice of force field is crucial. Because of their frequent use and transferability to biochemical systems, the Clay and CWCA force fields were investigated with respect to their ability to describe the water-silica interface in comparison to the more advanced Reax force field, ab initio calculations, and experiments.

| S-EPMC3558025 | biostudies-other

Atomistic electrodynamics simulations of bare and ligand-coated nanoparticles in the quantum size regime.

Project description:The optical properties of metallic nanoparticles with nanometre dimensions exhibit features that cannot be described by classical electrodynamics. In this quantum size regime, the near-field properties are significantly modified and depend strongly on the geometric arrangements. However, simulating realistically sized systems while retaining the atomistic description remains computationally intractable for fully quantum mechanical approaches. Here we introduce an atomistic electrodynamics model where the traditional description of nanoparticles in terms of a macroscopic homogenous dielectric constant is replaced by an atomic representation with dielectric properties that depend on the local chemical environment. This model provides a unified description of bare and ligand-coated nanoparticles, as well as strongly interacting nanoparticle dimer systems. The non-local screening owing to an inhomogeneous ligand layer is shown to drastically modify the near-field properties. This will be important to consider in optimization of plasmonic nanostructures for near-field spectroscopy and sensing applications.

| S-EPMC5512832 | biostudies-other

Structural rigidity accelerates quantum decoherence and extends carrier lifetime in porphyrin nanoballs: a time domain atomistic simulation.

Project description:Nonradiative electron-hole (e-h) recombination is the primary source of energy loss in photovoltaic cells and inevitably, it competes with the charge transfer process, leading to poor device performance. Therefore, much attention has to be paid for delaying such processes; increasing the excitonic lifetime may be a solution for this. Using the real-time, density functional tight-binding theory (DFTB) combined with nonadiabatic molecular dynamics (NAMD) simulations, we demonstrate the exciton relaxation phenomena of different metal-centered porphyrin nanoballs, which are supposed to be very important for the light-harvesting process. It has been revealed that the carrier recombination rate gradually decreases with the increase in the molecular stiffness by introducing metal-coordinating templating agents into the nanoball. Our simulation demonstrates that the lower atomic fluctuations lead to poorer electron-phonon nonadiabatic coupling in association with weak phonon modes and these as a whole are responsible for shorter quantum coherence and hence delayed recombination events. Our analysis is in good agreement with the recent experimental observation. By replacing the Zn metal center with a heavier Cd atom, a similar trend is observed; however, the rate slows down abruptly. The present simulation study provides the fundamental mechanism in detail behind the undesired energy loss during exciton recombination and suggests a rational design of impressive nanosystems for future device fabrication.

| S-EPMC9419611 | biostudies-literature

Linear optics simulation of quantum non-Markovian dynamics.

Project description:The simulation of open quantum dynamics has recently allowed the direct investigation of the features of system-environment interaction and of their consequences on the evolution of a quantum system. Such interaction threatens the quantum properties of the system, spoiling them and causing the phenomenon of decoherence. Sometimes however a coherent exchange of information takes place between system and environment, memory effects arise and the dynamics of the system becomes non-Markovian. Here we report the experimental realisation of a non-Markovian process where system and environment are coupled through a simulated transverse Ising model. By engineering the evolution in a photonic quantum simulator, we demonstrate the role played by system-environment correlations in the emergence of memory effects.

| S-EPMC3520028 | biostudies-literature

Nuclear shell-model simulation in digital quantum computers.

Project description:The nuclear shell model is one of the prime many-body methods to study the structure of atomic nuclei, but it is hampered by an exponential scaling on the basis size as the number of particles increases. We present a shell-model quantum circuit design strategy to find nuclear ground states by exploiting an adaptive variational quantum eigensolver algorithm. Our circuit implementation is in excellent agreement with classical shell-model simulations for a dozen of light and medium-mass nuclei, including neon and calcium isotopes. We quantify the circuit depth, width and number of gates to encode realistic shell-model wavefunctions. Our strategy also addresses explicitly energy measurements and the required number of circuits to perform them. Our simulated circuits approach the benchmark results exponentially with a polynomial scaling in quantum resources for each nucleus. This work paves the way for quantum computing shell-model studies across the nuclear chart and our quantum resource quantification may be used in configuration-interaction calculations of other fermionic systems.

| S-EPMC10387092 | biostudies-literature

Water Interaction with Fe<sub>2</sub>NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective.

Project description:Phosphorus is an element of primary importance for all living creatures, being present in many biological activities in the form of phosphate (PO4 3-). However, there are still open questions about the origin of this specific element and on the transformation that allowed it to be incorporated in biological systems. The most probable source of prebiotic phosphorus is the intense meteoritic bombardment during the Archean era, a few million years after the solar system formation, which brought tons of iron-phosphide materials (schreibersite) on the early Earth crust. It was recently demonstrated that by simple wetting/corrosion processes from this material, various oxygenated phosphorus compounds are produced. In the present work, the wetting process of schreibersite (Fe2NiP) was studied by computer simulations using density functional theory, with the PBE functional supplemented with dispersive interactions through a posteriori empirical correction. To start disentangling the complexity of the system, only the most stable (110) surface of Fe2NiP was used simulating different water coverages, from which structures, water binding energies, and vibrational spectra have been predicted. The computed (ana-)harmonic infrared spectra have been compared with the experimental ones, thus, confirming the validity of the adopted methodology and models.

| S-EPMC8819687 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data