Related papers: Computational Materials: III-V Semiconductor Clust…
We calculate the spectral functions of model systems describing 5f-compounds adopting Cluster Perturbation Theory. The method allows for an accurate treatment of the short-range correlations. The calculated excitation spectra exhibit…
Structures, physical and chemical properties of V doped Co$_{13}$ clusters have been studied in detail using density functional theory based first-principles method. We have found anomalous variation in stability of the doped clusters with…
Coupled cluster theory with a Kohn-Sham reference (KS-CC) can dramatically outperform its Hartree-Fock counterpart for strongly correlated systems, but the origin of these improvements has remained unclear. Here we demonstrate that these…
We present two different projects. The first one is related to the development of a semi-analytic model to follow the formation, the evolution and chemical enrichment of cluster galaxies in a hierarchical dark matter model. The second…
Tiny fluctuations of the Cosmic Microwave Background as well as various observable quantities obtained by spin raising and spin lowering of the effective gravitational lensing potential of distant galaxies and galaxy clusters, are described…
We present an Integral Field Unit survey of 73 galaxy clusters and groups with the VIsible Multi Object Spectrograph (VIMOS) on VLT. We exploit the data to determine the H$\alpha$ gas dynamics on kpc-scales to study the feedback processes…
Two (so-called left and right) variants of N-centered ensemble density-functional theory (DFT) [Senjean and Fromager, Phys. Rev. A 98, 022513 (2018)] are presented. Unlike the original formulation of the theory, these variants allow for the…
The multi-configuration Dirac-Hartree-Fock method was employed to calculate the total and excitation energies, oscillator strengths and hyperfine structure constants for low-lying levels of Sm I. In the first-order perturbation…
When you first heard people speak of Piles of PCs, the first thing that came to mind may have been a cluttered computer room with processors, monitors, and snarls of cables all around. Collections of computers have undoubtedly become more…
Deep imaging data from the Keck II telescope are employed to study the globular cluster (GC) populations in the cores of six rich Abell clusters. The sample includes A754, A1644, A2124, A2147, A2151, and A2152, and spans the redshift range…
Electronic properties of materials are crucial to their ability to function in a wide range of applications, from electronics and energy production to structural materials and biomedicine. Computational methods are crucial in understanding…
We present a perturbative treatment of the response properties of insulating crystals under a dc bias field, and use this to study the effects of such bias fields on the Born effective charge tensor and dielectric tensor of insulators. We…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
We introduce and study a class of two-dimensional integrable quantum field theories that carry an internal $\mathbb{Z}_n$ structure. These models extend factorised scattering beyond the conventional framework, featuring both the usual…
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…
This study presents a refined approach to computing the electronic structure of indium antimonide (InSb) using advanced \textit{ab initio} techniques with the In and Sb $4d^{10}$ semicore electrons included in the valence states. These…
Coupled-cluster theory with single, double, and perturbative triple excitations (CCSD(T)) -- often considered the "gold standard" of main-group quantum chemistry -- is inapplicable to three-dimensional metals due to an infrared divergence,…
Silicon quantum computing has the potential to revolutionize technology with capabilities to solve real-life problems that are computationally complex or even intractable for modern computers [1] by offering sufficient high quality qubits…
Spectral clustering is a popular algorithm that clusters points using the eigenvalues and eigenvectors of Laplacian matrices derived from the data. For years, spectral clustering has been working mysteriously. This paper explains spectral…
Principal component method is used to study galactic globular clusters in 7- and 8-axis space of structural parameters. It is shown that the manifold properties of clusters with this set of parameters is determined mainly by two independent…