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We present a new velocity-gauge real-time, time-dependent density functional tight-binding (VG-rtTDDFTB) implementation in the open-source DFTB+ software package (https://dftbplus.org) for probing electronic excitations in large, condensed…
Fixing a diamond containing a high density of Nitrogen-Vacancy (NV) center ensembles on the apex of a multimode optical fiber (MMF) extends the applications of NV-based endoscope sensors. Replacing the normal MMF with a tapered MMF…
Nonadiabatic molecular dynamics (NAMD) is widely used to describe hot electron relaxation and nonradiative recombination processes, but high computational costs limit its application to large supercells. Here, we implement a nonadiabatic…
We have explored the possibility of using low dimensional phosphorene based nanoscale device for the detection of nitroaromatic based explosives. In this work, we have investigated the structural, electronic, adsorption, and quantum…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
Semi-empirical quantum models such as Density Functional Tight Binding (DFTB) are attractive methods for obtaining quantum simulation data at longer time and length scales than possible with standard approaches. However, application of…
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…
Interfacing unbiased quantum Monte Carlo simulations with state-of-art analytic continuation techniques, we obtain exact numerical results for dynamical density and spin correlations in the attractive Hubbard model, describing a…
A uniform Na distribution in NaxAlB14 was achieved using high-pressure diffusion control (HPDC), which promotes Na deintercalation through enhanced diffusion under high pressure, combined with post-annealing. NaxAlB14 with a…
Label-free imaging through two-photon autofluorescence (2PAF) of NAD(P)H allows for non-destructive and high-resolution visualization of cellular activities in living systems. However, its application to thick tissues and organoids has been…
In this work, we assess the internal dynamics of particles in liquid-solid fluidized beds using an unresolved CFD-DEM model. We use the Nearest Neighbors Method (NNM) and the mixing index based on the principal component analysis proposed…
The self-consistent charge density functional tight-binding (DFTB) theory is a useful tool for realizing the electronic structures of large molecular complex systems. In this study, we analyze the electronic structure of C61, formed by…
Moir\'e superlattices have emerged as a versatile platform for exploring a wide range of ex- otic quantum phenomena. Unlike angstrom-scale materials, the moir\'e length-scale system contains a large number of atoms, and its electronic…
Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…
The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect…
Density functional theory (DFT) is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, etc. In this paper, we suggest a method for obtaining the equilibrium…
The nonequilibrium dynamics of strongly-correlated fermions in lattice systems have attracted considerable interest in the condensed matter and ultracold atomic-gas communities. While experiments have made remarkable progress in recent…
Understanding the behavior of confined water at liquid-solid interfaces is central to numerous physical, chemical, and biological processes, yet remains experimentally challenging. Here, we utilize shallow nitrogen-vacancy (NV) centers in…
We investigate the low-lying excitation spectrum and ground-state properties of narrow graphene nanoribbons with zigzag edge configurations. Nanoribbons of comparable widths have been synthesized very recently [P. Ruffieux, \emph{et al.}…
Confining a laser field between two high reflectivity mirrors of a high-finesse cavity can increase the probability of a given cavity photon to be scattered by an atom traversing the confined photon mode. This enhanced coupling between…