Related papers: Density Functional Tight-Binding Captures Plasmon-…
We investigate the feasability of improving the semi-empirical density functional based tight-binding method (DFTB) through a general and transferable many-body repulsive potential for pure silicon using a common machine-learning framework.…
In this paper, the atomic layer deposition (ALD) of ultra-thin films (<4 nm) of $Al_{2}O_{3}$ and $HfO_{2}$ on Au-supported monolayer (1L) $MoS_{2}$ is investigated, providing an insight on the nucleation mechanisms in the early stages of…
Investigating nanoplasmonics using time-dependent approaches permits shedding light on the dynamic optical properties of plasmonic structures, which are intrinsically connected with their potential applications in photochemistry and…
Current advances in ultrafast electron microscopy make it possible to combine optical pumping of a nanostructure and electron beam probing with sub{\aa}ngstrom and femtosecond spatiotemporal resolution. We present a theory predicting that…
Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the $ab$ $initio$ framework due to its computational intensity. Here we show DeePTB, an efficient deep learning-based…
We demonstrate that highly-ordered two-dimensional crystals of ligand-capped gold nanoparticles display a local photo-mechanical stiffness as high as that of solids such as graphite. In out-of equilibrium electron diffraction experiments, a…
The quest to improve density, speed and energy efficiency of magnetic memory storage has led to exploration of new ways of optically manipulating magnetism at the ultrafast time scale, in particular in ferrimagnetic alloys. While…
In this study, we investigated the physisorption mechanisms of O2, H2O, CH4, and CO2 molecules on alumina and their effect on electronic properties. We employed quantum-classical molecular dynamics simulations and the self-consistent-charge…
In this study, we investigate second- and third-harmonic generation processes in Au nanorod systems using the real-time time-dependent density functional tight binding method. Our study focuses on the computation of nonlinear signals based…
Herein, we present a new method to efficiently calculate electronically excited states in large molecular assemblies, consisting of hundreds of molecules. For this purpose, we combine the long-range corrected tight-binding…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
We have developed Density Functional Tight Binding (DFTB) models for cerium that accurately predict both the electronic band structure and energetic ordering of different allotropes. We show that global optimization of the electronic…
Reactivity of Aluminum Clusters has been found to exhibit size sensitive variations. This work is motivated by a recent report1 predicting higher reactivity of melted Aluminum clusters towards the N2 molecule as compared to the non-melted…
Higher superconducting critical temperature and large-area epsilon-near-zero interfaces are two long-standing goals of Condensed Matter Physics and Optics. Motivated by the recent advancements of experimental interests on metallic…
High-\Qm{} mechanical resonators are crucial for applications where low noise and long coherence time are required, as mirror suspensions, quantum cavity optomechanical devices, or nanomechanical sensors. Tensile strain in the material…
Recent advances in experimental techniques and computational methods have significantly expanded the family of alkali antimonides, a class of semiconducting materials used as photocathodes in particle accelerators, unveiling new crystal…
Controlling anisotropy is a key concept to generate complex functionality in advanced materials. For this, oriented attachment of nanocrystal building blocks, a self assembly of particles into larger single crystalline objects, is one of…
The recent identification of strongly bound excitons in room temperature anatase TiO$_2$ single crystals and nanoparticles underscores the importance of bulk many-body effects in samples used for applications. Here, for the first time, we…
We report on fabrication of spatially-coherent columnar plasmonic nanostructure superlattice-type thin films with high porosity and strong optical anisotropy using glancing angle deposition. Subsequent and repeated depositions of silicon…
The optical conductivity of heavy fermions can reveal fundamental properties of the charge carrier dynamics in these strongly correlated electron systems. Here we extend the conventional techniques of infrared optics on heavy fermions by…