相关论文: A DFT-based Tight-Binding Approach to the Self-con…

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…

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…

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…

For sparse materials like graphitic systems and carbon nanotubes the standard density functional theory (DFT) faces significant problems because it cannot accurately describe the van der Waals interactions that are essential to the…

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…

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…

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…

Magnetite has attracted increasing attention in recent years due to its promising and diverse applications in biomedicine. Theoretical modelling can play an important role in understanding magnetite-based nanomaterials at the atomic scale…

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…

As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…

For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate…

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.…

A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional…

We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent…

A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…

Dynamical Mean-Field Theory (DMFT) has established itself as a reliable and well-controlled approximation to study correlation effects in bulk solids and also two-dimensional systems. In combination with standard density-functional theory…

The time-dependent density functional based tight-binding (TD-DFTB) approach is generalized to account for fractional occupations. In addition, an on-site correction leads to marked qualitative and quantitative improvements over the…

The electrostatic interaction between two non-identical, moderately charged colloids situated in close proximity of each other at a fluid interface is studied. By resorting to a well-justified model system, this problem is analytically…

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…

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…