Related papers: Projected-Dipole Model for Quantum Plasmonics
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external…
We consider a simple cubic array of metallic nanoparticles supporting extended collective plasmons that arise from the near-field dipolar interaction between localized surface plasmons in each nanoparticle. We develop a fully analytical…
We propose a computationally efficient approach to the nonadiabatic time-dependent density functional theory (TDDFT) which is based on a representation of the frequency-dependent exchange correlation kernel as a response of a set of damped…
The plasmon resonances (modes) of a metal nanostructure can be defined as a dipole, a quadrupole, or high-order modes depending on the surface charge distribution induced by the incident field. In a non-symmetrical environment or clusters,…
The challenging question on possible plasmon type excitations in finite ionic systems is discussed. The related theoretical model is formulated and developed in order to describe surface and volume plasmons of ion liquid in finite…
In this paper we employ all-electron time dependent density functional theory (TDDFT) to calculate the long range dipole-dipole dispersion coefficient (van der Waals coefficient) $C_{6}$ of alkali-metal atoms Li, Na, K, alkali-metal atom…
The time-dependent density functional theory (TDDFT) provides a unified description of the structure and reaction. The linear approximation leads to the random-phase approximation (RPA) which is capable of describing a variety of collective…
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…
Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
Properties of plasmonic materials are associated with surface plasmons - the electromagnetic excitations coupled to coherent electron charge density oscillations on a metal/dielectric interface. Although decay of such oscillations cannot be…
The Quantum-Electrodynamical Time-Dependent Density Functional Theory (QED-TDDFT) equations are solved by time propagating the wave function on a tensor product of a Fock-space and real-space grid. Applications for molecules in cavities…
Recent ideas on modular localization in local quantum physics are used to clarify the relation between on- and off-shell quantities in particle physics; in particular the relation between on-shell crossing symmetry and off-shell Einstein…
The molecular dipole moment ($\boldsymbol{\mu}$) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra, as well as induction and long-range electrostatic interactions. Furthermore,…
Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron…
The dielectric properties of metamaterials consisting of periodically arranged metallic nanoparticles of spherical shape are calculated by rigorously solving Maxwell's equations. Effective dielectric functions are obtained by comparing the…
One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…
The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a…
The random-phase-approximation semiclassical scheme for description of plasmon excitations in large metallic nanospheres (with radius 10--100 nm) is developed for a case of presence of dynamical electric field. The spectrum of plasmons in…
We introduce a hybrid method for dielectric-metal composites that describes the dynamics of the metallic system classically whilst retaining a quantum description of the dielectric. The time-dependent dipole moment of the classical system…