Related papers: Exploring the Mechanisms Behind Non Aromatic Fluor…
Aluminum nanocrystals offer a promising platform for plasmonic photocatalysis, yet a detailed understanding of their electron dynamics and consequent photocatalytic performance has been challenging thus far due to computational limitations.…
Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These phenomena require approximations that go beyond the…
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…
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…
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…
Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major…
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…
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently…
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…
Controlling chemical and material properties through strong light-matter coupling in optical cavities has gained considerable attention over the past decade. However, the underlying mechanisms remain insufficiently understood, and a…
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…
We study the properties of flat-bands that appear in a heterostructure composed of strands of different widths of graphene armchair nanoribbons. One of the flat-bands is reminiscent of the one that appears in pristine armchair nanoribbons…
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…
We present a new approach to studying nanoparticle collisions using Density Functional based Tight Binding (DFTB). A novel DFTB parameterisation has been developed to study the collision process of Sn and Si nanoparticles (NPs) using…
Amino acids are essential to all life. However, our understanding of some aspects of their intrinsic structure, molecular chemistry, and electronic structure is still limited. In particular the nature of amino acids in their crystalline…
The local thermal conductivity (\k{appa}) is a pivotal biophysical parameter, governing intracellular heat flux and underlying functional processes like metabolic regulation and stress response. However, label-free mapping with sub-micron…
We present a comparative Density Functional Theory (DFT) and Density Functional Tight Binding (DFTB) study of geometries and electronic structures of arginine (Arg), arginine adsorbed on the anatase (101) surface of titania in several…
A generalization of the density-functional based tight-binding method (DFTB) for the use with range-separated exchange-correlation functionals is presented. It is based on the Generalized Kohn-Sham (GKS) formalism and employs the density…
Structure and dynamics at soft-matter interfaces play an important role in nature and technical applications. Optical single-molecule investigations are non-invasive and capable to reveal heterogeneities at the nanoscale. In this work we…
Finding the possible stopping sites for muons inside a crystalline sample is a key problem of muon spectroscopy. In a previous work, we suggested a computational approach to this problem, using Density Functional Theory software in…