Related papers: Nanoplasmonics simulations at the basis set limit …

Surface plasmons on metals can concentrate light into sub-nanometric volumes and on these near atomic length scales the electronic response at the metal interface is smeared out over a Thomas-Fermi screening length. This nonlocality is a…

The key component of nanoplasmonics is metals. For a long time, gold and silver have been the metals of choice for constructing plasmonic nanodevices because of their excellent optical properties. However, these metals possess a common…

Using GPU-accelerated state-vector emulation, we propose to embed a quantum computing ansatz into density-functional theory via density-based basis-set corrections (DBBSC) to obtain quantitative quantum-chemistry results on molecules that…

Self-assembly processes allow us to design and create complex nanostructures using molecules as building blocks and surfaces as scaffolds. This autonomous driven construction is possible due to a complex thermodynamic balance of…

We investigate the use of optimized correlation consistent gaussian basis sets for the study of insulating solids with auxiliary-field quantum Monte Carlo (AFQMC). The exponents of the basis set are optimized through the minimization of the…

Material losses in metals are a central bottleneck in plasmonics for many applications. Here we propose and theoretically demonstrate that metal losses can be successfully mitigated with dielectric particles on metallic films, giving rise…

Nanoscale phase-control is one of the most powerful approaches to specifically tailor electrical fields in modern nanophotonics. Especially the precise sub-wavelength assembly of many individual nano-building-blocks has given rise to…

We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…

This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used…

The optical properties of molecules close to plasmonic nanostructures greatly differ from their isolated molecule counterparts. To theoretically investigate such systems in a Quantum Chemistry perspective, one has to take into account that…

Quantum nanosystems involve the coupled dynamics of fermions or bosons across multiple scales in space and time. Examples include quantum dots, superconducting or magnetic nanoparticles, molecular wires, and graphene nanoribbons. The number…

We discuss finite-difference time-domain simulations of femtosecond pulses interacting with silver nanowires and nanoparticles. We show how localized hot spots near the metal surfaces can be generated and controlled in a spatiotemporal…

We present a semiclassical model for plasmon-enhanced high-harmonic generation (HHG) in the vicinity of metal nanostructures. We show that both the inhomogeneity of the enhanced local fields and electron absorption by the metal surface play…

We perform a study of the achievable field enhancement of plasmonic cascade nanolenses in the quantum and classical regimes, and explore the limits enforced at larger sizes by retardation and at smaller sizes by nonlocality and other…

We obtain the local density of states (LDOS) for any nanoplasmonic system in the frequency range dominated by a localized surface plasmon. By including the Ohmic losses in a consistent way, we show that the plasmon LDOS is proportional to…

Plasmonic devices, fundamental to modern nanophotonics, exploit resonant interactions between light and free electrons in metals to achieve enhanced light trapping and electromagnetic field confinement. However, modeling their complex,…

A rigorous account of quantum nonlocal effects is paramount for understanding the optical response of metal nanostructures and for designing plasmonic devices at the nanoscale. Here, we present a scheme for retrieving the quantum surface…

In this work we show how to maximize absorption of plasmonic nanoparticles in terms of size, geometry and material. For that reason the interaction of nanoparticles with light was decomposed into different effects. We determined that the…

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…

After initial proof-of-principle demonstrations, optically pumped nitrogen-vacancy (NV) centres in diamond have been proposed as a non-invasive platform to achieve hyperpolarisation of nuclear spins in molecular samples over macroscopic…