Related papers: Closed-shell interaction in silver and gold chlori…
A recently proposed computational scheme based on local increments has been applied to the calculation of correlation contributions to the cohesive energy of the CaO crystal. Using ab-initio quantum chemical methods for evaluating…
The structure of AgCl formed in the course of chlorine adsorption on Ag(111) surface was studied by STM. For the first time atomic resolution STM images of silver chloride were obtained. The silver chloride was detected as small (30-60 A in…
In high energy heavy ion collisions and interacting cold atom systems, large elliptic flow anisotropies have been observed. For the large opacity ($\rho\sigma L\sim 10^{3}$) of the latter hydrodynamics is a natural consequence, but for the…
Chlorine covalently bonded to an open shell metal is present in many materials with desirable or intriguing physical properties. Materials include highly luminescent nontoxic alternatives to lead halide perovskites for optoelectronic…
The atomic and magnetic structures of (Cu$X$)LaNb$_2$O$_7$ ($X$=Cl and Br) are investigated using the density-functional calculations. Among several dozens of examined structures, an orthorhombic distorted $2\times 2$ structure, in which…
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the…
We determine the structure of charge-stabilized colloidal suspensions at low ionic strength over an extended range of particle volume fractions using a combination of light and small angle neutron scattering experiments. The variation of…
We present the results of first-principles cluster calculations of the electronic structure of La_2CuO_4. Several clusters containing up to nine copper atoms embedded in a background potential were investigated. Spin-polarized calculations…
We investigate quantitatively the effects of strong electron-electron coupling onto the dynamics of lattice electrons. To that purpose the self-consistent version of the bubble-chain approximation at zero temperature and half filling of the…
Ionization potentials, excitation energies, transition properties, and hyperfine structure constants of the low-lying $3p^6 3d^{9} \ ^2D_{5/2}$, $3p^6 3d^{9} \ ^2D_{3/2}$, $3p^5 3d^{10} \ ^2P_{3/2}$ and $3p^5 3d^{10} \ ^2P_{1/2}$ atomic…
This work is motivated by the need for large-scale simulations to extract physical information on the iron-chromium system that is a binary model alloy for ferritic steels used or proposed in many nuclear applications. From first-principles…
Metallic solids are a challenging target for wavefunction-based electronic structure theories and have not been studied in great detail by such methods. Here, we use coupled-cluster theory with single and double excitations (CCSD) to study…
The ALICE experiment studies nucleus-nucleus collisions at the LHC in order to investigate the properties of QCD matter at extreme energy densities. The measurement of open charm and open beauty production allows to investigate the…
Atomically precise thiolate-stabilized gold nanoclusters are currently of interest for many cross-disciplinary applications in chemistry, physics and molecular biology. Very recently, synthesis and electronic properties of "nanoalloy"…
Cubic crystal structure and regular octahedral environment of Ir$^{4+}$ render antifluorite-type K$_2$IrCl$_6$ a model fcc antiferromagnet with a combination of Heisenberg and Kitaev exchange interactions. High-resolution synchrotron powder…
The attractive branch of the interaction potentials with the surface of gold have been computed for a large variety of atomic systems: the hydrogen atom, noble gases (He, Ne, Ar, Kr, Xe), alkali atoms (Li, Na, K, Rb, Cs) and alkaline atoms…
AgF2 has been proposed as a cuprate analogue which requires strong correlation and marked covalence. On the other hand, fluorides are usually quite ionic and 4d transition metals tend to be less correlated than their 3d counterparts, which…
In the present work, newly developed microscopic effective $sd$-valence shell interactions such as chiral next-to-next-to-next-to-leading order (N3LO), $J$-matrix inverse scattering potential (JISP16), Daejeon16 (DJ16), and…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
Through molecular dynamics simulations considering thermal vibration of surface atoms, ionic behaviors in concentrated NaCl solutions confined between discretely charged silicon surfaces have been investigated. The electric double layer…