Related papers: Density Functional Tight-Binding Captures Plasmon-…
Routine investigations of plasmonic phenomena at the quantum level present a formidable computational challenge due to the large system sizes and ultrafast timescales involved. This Feature Article highlights the use of density functional…
This paper provides new insights concerning the simulation of plasmon driven chemical reactions using real-time TDDFT based on the tight-binding electronic structure code DFTB+, with applications to the dissociation of H$_2$ on octahedral…
Modeling plasmonic catalysis by applying femtosecond laser pulses of high intensity ($10^{13}-10^{15}$ W cm$^{-2}$), although justified by the time-dependent density functional theory (TDDFT) time-scale limitations, can lead to a…
Computational modeling of titanium dioxide nanoparticles of realistic size is extremely relevant for the direct comparison with experiments but it is also a rather demanding task. We have recently worked on a multistep/scale procedure to…
Comparative molecular dynamics simulations of a hexamer cluster of the protic ionic liquid ethylammonium nitrate are performed using density functional theory (DFT) and density functional-based tight binding (DFTB) methods. The focus is on…
The interaction within a hybrid system consisting of a spherical metal nanoparticle and a nearby organic dye molecule is formulated in a combined quantum-classical approach. Whereas the nanoparticle's polarization field is treated in…
Recent experimental findings reveal non-conventional fluorescence emission in biological systems devoid of conjugated bonds or aromatic compounds, termed \textit{Non-Aromatic Fluorescence} (NAF). This phenomenon is exclusive to aggregated…
The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational cost. By combining the…
Strong light-matter interactions facilitate not only emerging applications in quantum and non-linear optics but also modifications of materials properties. In particular the latter possibility has spurred the development of advanced…
Electron-electron scattering is one of the most important hot carrier relaxation pathways in plasmonic nanoparticles. Understanding the dynamics of this scattering process and the effects of this on excited state dephasing and relaxation is…
Density Functional Tight Binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational efficiency over standard Density Functional Theory approaches. However, DFTB models…
The applicability of the density functional based tight binding (DFTB) method to the description of hydrogen bond dynamics and infrared spectroscopy is addressed for the exemplary protic ionic liquid triethylammonium nitrate. Potential…
Band alignment effects of anatase and rutile nanocrystals in TiO$_2$ powders lead to an electron hole separation, increasing the photo catalytic efficiency of these powders. While size effects and types of possible alignments have been…
Crystals of plasmonic metal nanoparticles have intriguing optical properties. They reach the regimes of ultrastrong and deep strong light-matter coupling, where the photonic states need to be included in the simulation of material…
There is an ever increasing interest in the development of plasmonic 2D nanomaterials, with widespread applications in optoelectronics, high resolution microscopy, imaging and sensing, among others. With the current ability of ultrathin…
The transfer of charges, including electrons and holes, is a key step in heterogeneous catalysis, taking part in the reduction and oxidation of adsorbate species on catalyst surfaces. In plasmonic catalysis, electrons can transfer from…
Plasmonic catalysis is a rapidly growing field of research, both from experimental and computational perspectives. Experimental observations demonstrate an enhanced dissociation rate for molecules in the presence of plasmonic nanoparticles…
Aluminum nanostructures have recently been at the focus of numerous studies due to their properties including oxidation stability and surface plasmon resonances covering the ultraviolet and visible spectral windows. In this article, we…
Plasmon resonance in metals represents the collective oscillation of the free electron gas density and enables enhanced light-matter interactions in nanoscale dimensions. Traditionally, the classical Drude model describes the plasmonic…
Plasmonic nanocrystals with hot spots are able to localize optical energy in small spaces. In such physical systems, near-field interactions between molecules and plasmons can become especially strong. This paper considers the case of a…