相关论文: Density-functional theory study of ionic inhomogen…

The hot intra-cluster medium (ICM) permeating galaxy clusters and groups is not pristine, as it is continuously enriched by metals synthesised in Type Ia (SNIa) and core-collapse (SNcc) supernovae since the major epoch of star formation (z…

We investigate the metal enrichment of the intracluster medium (ICM) in the framework of hierarchical models of galaxy formation. We calculate the formation and evolution of galaxies and clusters using a semi-analytical model which includes…

We present a new density functional, which is the result of a natural evolution and improvement of previous density functional theories for liquid helium. We focus on the key ingredients of the theory, showing how they determine important…

We develop a coagulation-fragmentation model to study a system composed of a small number of stochastic objects moving in a confined domain, that can aggregate upon binding to form local clusters of arbitrary sizes. A cluster can also…

Homogeneous nucleation from aluminum (Al) melt was investigated by million-atom molecular dynamics (MD) simulations utilizing the second nearest neighbor modified embedded atom method (MEAM) potentials. The natural spontaneous homogenous…

A theoretical model is developed to study the equilibrium electromagnetic properties of a spherically symmetric dust molecular cloud (DMC) structure on the Jeans scale. It applies a technique based on the modified Lane-Emden equation…

We present a multi-wavelength analysis of the four most relaxed clusters in the South Pole Telescope 2500 deg^2 survey, which lie at 0.55 < z < 0.75. This study, which utilizes new, deep data from Chandra and Hubble, along with ground-based…

Electron dynamics in metallic clusters are examined using a time-dependent density functional theory that in-cludes a "memory term", i.e. attempts to describe temporal non-local correlations. Using the Iwamoto, Gross and Kohn…

Metal cluster ionization potentials are important characteristics of these "artificial atoms," but extracting these quantities from cluster photoabsorption spectra, especially in the presence of thermal smearing, remains a big challenge.…

We use the cosmological semi-analytic model (SAM) for galaxy formation presented in Paper I to study the metallicities and abundance ratios of the intracluster medium (ICM) within the hierarchical structure formation paradigm. By requiring…

Density-functional theory is used to study the geometric and electronic structure of cationic Si16^+ clusters with a Ti, V or Cr dopant atom. Through unbiased global geometry optimization based on the basin-hopping approach we confirm that…

We aim to study the properties of nuclei in the south region of $^{208}$Pb systematically, including the binding and excitation energies and electromagnetic properties, in order to predict unknown properties of these nuclei, such as…

Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate…

We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…

The iron-chromium alloy and its derivatives are widely used for their remarkable resistance to corrosion, which only occurs in a narrow concentration range around 9 to 13 atomic percent chromium. Although known to be due to chromium…

The framework of nuclear energy density functionals is applied to a study of the formation and evolution of cluster states in nuclei. The relativistic functional DD-ME2 is used in triaxial and reflection-asymmetric relativistic…

Elements of group I in the Periodic table have valence electrons of s-type and are usually considered as simple metals. Crystal structures of these elements at ambient pressure are close-packed and high-symmetry of bcc and fcc types,…

We investigate the interplay of particle number, N, and structural properties of selected clusters with N=12 up to N=562 by employing Gupta potentials parameterized for Aluminum and extensive Monte-Carlo simulations. Our analysis focuses on…

Metal clusters are partway between molecular and bulk systems and thus exhibit special physical and chemical properties. Atoms can rearrange within a cluster to form different structural isomers. Internal degrees of freedom and the…

Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…