Related papers: Modeling core-hole screening in jellium clusters u…
Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…
Developing a detailed understanding for the role of core electron excitation in liquid water under proton irradiation has become important due to the growing use of proton beams in radiation oncology. Using a first-principles,…
We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…
In this paper, high Fe-concentration Fe$_{1-x}$Ni$_{x}$ alloys were investigated using high resolution X-ray photoelectron spectroscopy (XPS) down to 10K temperature. The Fe 2s core level exhibits three features, two low binding features…
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…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
We carry out a study of the global three-dimensional (3D) structure of the electron density and temperature of the quiescent inner solar corona ($r<1.25 R_\odot$) by means of tomographic reconstructions and magnetohydrodynamic simulations.…
A direct observation of the deuteron-deuteron (DD) fusion reaction at thermal meV energies, although theoretically possible, is not succeeded up to now. The electron screening effect that reduces the repulsive Coulomb barrier between…
Molecular spin systems are promising candidates for quantum information processing and nanoscale sensing, yet their characterization at room temperature remains challenging due to fast spin decoherence. In this work, we use $T_1$…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…
We present a detailed study of the coupling-constant-averaged exchange-correlation hole density at a jellium surface, which we obtain in the random-phase approximation (RPA) of many-body theory. We report contour plots of the exchange-only…
Current effective medium theories for nano-shells are reviewed. A new method for calculating the effective dielectric function of a core-shell nanoparticle is presented and compared with existing theories showing clear advantages in most…
The polarization of the secondary protons in the (p,2p) reaction with the S - shell protons of nuclei 4He, 6Li, 12C, 28Si, 40Ca was measured at 1 GeV unpolarized proton beam. The spin correlation parameters Cij for the 4He and 12C targets…
We present an analytic ansatz to find the effective electrostatic potential and Coulomb correlations in multicenter problems, specifically homogeneous and doped clusters of metal atoms. The approach is based on a quasi-classical…
We investigate the degree of $\alpha$ ($^4$He nucleus) clustering in the ground-state density profiles of $^{44}$Ti and $^{52}$Ti. Two types of density distributions, shell- and cluster-model configurations, are generated fully…
This work follows Lykins et al. discussion of classic plasma cooling function at low density and solar metallicity. Here we focus on how the cooling function changes over a wide range of density (n_H<10^12 cm^(-3)) and metallicity (Z<30Z…
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant…
The structural and electronic properties of small scandium oxide clusters ScnOm (n = 1 - 3, m = 1 - 2n) are systematically studied within the screened hybrid density functional theory. It is found that the ground states of these scandium…
In this work, Pt-Ti core-shell nanoparticles (NP) of 2 nm to 3 nm in size and 30000 u \pm 1500 u as specified single particle mass, deposited on flat silicon substrates by means of a mass-selected cluster beam source, were used for the…
We present Chandra observations of EMSS 1358+6245, a relaxed cooling flow cluster of galaxies at z = 0.328. We employ a new deprojection technique to construct temperature, gas, and dark matter profiles. We confirm the presence of cool gas…