Related papers: Nanoplasmonics simulations at the basis set limit …
In this work we study the strong confinement effects on the electromagnetic response of metallic nanoparticles. We calculate the field enhancement factor for nanospheres of various radii by using optical constants obtained from both…
We investigate the interaction of tightly focused light with the surface-plasmon-polariton resonances of metal nanospheres. In particular, we compute the scattering and absorption ratios as well as transmission and reflection coefficients.…
The past decade has seen great advances in developing color centers in diamond for sensing, quantum information processing, and tests of quantum foundations. Increasingly, the success of these applications as well as fundamental…
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…
Quantum computation of the energy of molecules and materials is one of the most promising applications of fault-tolerant quantum computers. Practical applications require development of quantum algorithms with reduced resource requirements.…
We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…
In this paper we demonstrate the use of plasmonic focusing in conjunction with non-linear photoemisison to develop geometrically flat nanoscale electron sources with less than 40 pm-rad root mean squared (rms) normalized transverse…
Recent progress in the application of color centers to nanoscale spin sensing makes the combined use of noise spectroscopy and scanning probe imaging an attractive route for the characterization of arbitrary material systems. Unfortunately,…
The field of plasmonics is capable of enabling interesting applications in the different wavelength ranges, spanning from the ultraviolet up to the infrared. The choice of plasmonic material and how the material is nanostructured have…
Plasmonic nanoparticles influence the absorption and emission processes of nearby emitters due to local enhancements of the illuminating radiation and the photonic density of states. Here, we use the plasmon resonance of metal nanoparticles…
A local optimization method based on Bayesian Gaussian Processes is developed and applied to atomic structures. The method is applied to a variety of systems including molecules, clusters, bulk materials, and molecules at surfaces. The…
Absorption efficiency profiles and localized surface plasmon resonance (LSPR) wavelengths are reported for metallic core-shell nanoparticles (NPs) placed over a BK7 glass substrate. A numerical study is performed with the vectorized version…
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…
We present optimized tight-binding models with atomic orbitals to improve \textit{ab initio} tight-binding models constructed by truncating full density functional theory (DFT) Hamiltonian based on localized orbitals. Retaining qualitative…
The relations for the polarizability of the metallic nanoparticles, coated with the shell of cyanine dyes, are obtained in the article. The frequency dependencies for light absorption and scattering efficiencies, the heating of the…
Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, localized basis functions for the associated subspace. Our…
Metallic nanoparticles (NPs) support localized surface plasmon resonances (LSPRs), which enable to concentrate sunlight at the active layer of solar cells. However, full-wave modeling of the plasmonic solar cells faces great challenges in…
Highly nonlinear optical processes, such as multiphoton photoemission, require high intensities, typically achieved with ultrashort laser pulses and, hence, were first observed with the advent of picosecond laser technology. An alternative…
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the…