相关论文: Modeling Na clusters in Ar matrices

Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…

We investigate the wavelength dependent ionization, heating, and expansion dynamics of medium-sized rare-gas clusters (Ar$_{923}$) under intense femtosecond short-wavelength free electron laser pulses by quasi-classical molecular dynamics…

Magnetic materials for specific applications require an accurate control and complete comprehension of their magnetic properties. In particular, nanoparticles embedded in a polycrystalline matrix emerge as good candidates for applications…

For layered materials, the interlayer stacking is a critical degree of freedom tuning electronic properties, while its microscopic characterization faces great challenges. The transition-metal dichalcogenide 1T-TaS$_2$ represents a novel…

The proper design of DNA sequences allows for the formation of well defined supramolecular units with controlled interactions via a consecution of self-assembling processes. Here, we benefit from the controlled DNA self-assembly to…

We model the exchange-correlation (XC) energy density of the Si crystal and atom as calculated by variational Monte Carlo (VMC) methods with a gradient analysis beyond the local density approximation (LDA). We find the Laplacian of the…

We extend Lamb's reduced density matrix laser theory to analyze the inhomogeneous molecular couplings and the mode-correlation in a plasmonic nano-laser consisting of a gold sphere and many dye molecules interacting with a driving optical…

We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…

We discuss the calculation of collective excitations in atomic clusters using the time-dependent local density approximation. In principle there are many formulations of the TDLDA, but we have found that a particularly efficient method for…

We develop an ab initio analytic theory of random lasing in an ensemble of atoms that both scatter and amplify light. The theory applies all the way from low to high density of atoms. The properties of the random laser are controlled by an…

Interparticle interactions and bulk properties of colloidal suspensions can be substantially modified by addition of nanoparticles. Extreme asymmetries in size and charge between colloidal particles and nanoparticles present severe…

We report results of a new analysis for the low-temperature structure of alpha'-NaV2O5 from synchrotron x-ray diffraction experiments. We confirm the existence of two inequivalent ladder structures in each vanadium layer. Based on our…

The dynamical response of metallic clusters up to $10^3$ atoms is investigated using the restricted molecular dynamics simulations scheme. Exemplarily, sodium like material is considered. Correlation functions are evaluated to investigate…

The atomic lensing model has been proposed as a promising method facilitating atom-counting in heterogeneous nanocrystals [KHW van den Bos et. al, Phys. Rev. Lett. 116 (2016) 246101] Here, image simulations will validate the model, which…

The structure of nanoclusters is complex to describe due to their noncrystallinity, even though bonding and packing constraints limit the local atomic arrangements to only a few types. A computational scheme is presented to extract…

The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…

Bimetallic nanoparticles are often superior candidates for a wide range of technological and biomedical applications, thanks to their enhanced catalytic, optical, and magnetic properties, which are often better than their monometallic…

In view of immense interest to understand impact of an electron on atoms in the low-energy scattering phenomena observed in laboratories and astrophysical processes, we prescribe here an approach to construct potentials using relativistic…

The response of a model micro-electrochemical system to a time-dependent applied voltage is analyzed. The article begins with a fresh historical review including electrochemistry, colloidal science, and microfluidics. The model problem…

We propose a simple, but efficient and accurate machine learning (ML) model for developing high-dimensional potential energy surface. This so-called embedded atom neural network (EANN) approach is inspired by the well-known empirical…