Related papers: Computational Materials: III-V Semiconductor Clust…
Infrared spectroscopy is key to elucidate molecular structures, monitor reactions and observe conformational changes, while providing information on both structural and dynamical properties. This makes the accurate prediction of infrared…
The alpha-cluster states of $^{22}$Ne are studied within the framework of the semimicroscopic algebraic cluster model (SACM). The band structure, energy spectrum as well as E2 and E1 transitions are calculated and are compared with the…
We investigate the question of studying spectral clustering in a Hilbert space where the set of points to cluster are drawn i.i.d. according to an unknown probability distribution whose support is a union of compact connected components. We…
Ab initio Perturbed Ion (PI) calculations are reported for neutral stoichiometric (MgO)n clusters (n<14). An extensive number of isomer structures was identified and studied. For the isomers of (MgO)n (n<8) clusters, a full geometrical…
Recent progress in the applications of covariant density functional theory (CDFT) to the description of the spectroscopy of the heaviest nuclei is reviewed. The analysis of quasiparticle spectra in actinides and the heaviest A ~ 250 nuclei…
The cluster expansion formalism used in materials science is reconstructed on an axiomatic basis with the aims of clarifying underlying concepts and improving computational procedures, and without using conventional cluster functions.…
This chapter introduces the use of X-ray absorption spectroscopy (XAS) in studying the local electronic and atomic structure of high-entropy materials. The element selectivity of XAS makes it particularly suitable to address the challenges…
We test the performance of our analysis technique for integrated-light spectra by applying it to seven well-studied Galactic GCs that span a wide range of metallicities. Integrated-light spectra were obtained by scanning the slit of the…
The core structure of galaxy clusters is fundamentally important. Even though self-gravitating systems have no stable equilibrium state due to their negative heat capacity, numerical simulations find density profiles which are universal in…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
We give a brief overview of recent work examining the presence of $\alpha$-clusters in light nuclei within the Skyrme-force Hartree-Fock model. Of special significance are investigations into $\alpha$-chain structures in carbon isotopes and…
Group IV semiconductor alloys and heterostructures such as SiGe, GeSn, Ge/Si and SiGe:C have been widely used and under extensive research for applications in major microelectronic and photonic devices. In the growth and processing of these…
The electronic properties of the twisted InSe bilayer are studied by large-scale density functional theory. Spectral Function Unfolding reveals that the electronic structure of the twisted system can be described in terms of a combination…
We discuss a generalization of the surface reconstruction arguments for the structure of intermediate size Si clusters, which leads to model geometries for the sizes 33, 39 (two isomers), 45 (two isomers), 49 (two isomers), 57 and 61 (two…
In this contribution the ongoing effort to build a statistical sample of clusters of galaxies over a wide range of redshifts to study the evolution of clusters and member galaxies is reviewed. The starting point for this project has been…
In galaxy clusters, hierarchical assembly predicts the formation of stellar substructures and intracluster light (ICL), a diffuse stellar component tracing the global cluster potential. Because these features are extremely faint,…
Inside the metals, semiconductors, and magnets of our everyday experience, electrons are uniformly distributed throughout the material. By contrast, electrons often form clumpy patterns inside of strongly correlated electronic systems…
We report the first detailed chemical abundances for 5 globular clusters (GCs) in M31 from high-resolution (R ~ 25,000) spectroscopy of their integrated light. These GCs are the first in a larger set of clusters observed as part of an…
First-principles calculations based on Density functional theory (DFT) and Heyd, Scuseria and Ernzerhof (HSE) adopt PBE approximation-a new version of the generalized gradient approximation (GGA). It has studied lattice parameter,…
Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly-correlated systems. On the other hand, single-reference methods such as configuration interaction or…