Related papers: Characterization of agostic interactions in theory…
A theoretical approach is described for an exact numerical treatment of a pair of ultracold atoms interacting via a central potential that are trapped in a finite three-dimensional optical lattice. The coupling of center-of-mass and…
In the past decade, natural orbital functional (NOF) approximations have emerged as prominent tools for characterizing electron correlation. Despite their effectiveness, these approaches, which rely on natural orbitals and their associated…
A continuous infinite system of point particles with strong superstable interaction is considered in the framework of classical statistical mechanics. The family of approximated correlation functions is determined in such a way, that they…
Magnetism in transition metal compounds is usually considered starting from a description of isolated ions, as exact as possible, and treating their (exchange) interaction at a later stage. We show that this standard approach may break down…
We present a model which describes coherent and incoherent processes in continuous-variable atom-light interfaces. We assume Gaussian states for light and atoms and formulate the system dynamics in terms of first and second moments of the…
The "chemical bond" is a central concept in molecular sciences, but there is no consensus as to what a bond actually is. Therefore, a variety of bonding models have been developed, each defining the structure of molecules in a different…
A number of electronic devices involve metal/oxide interfaces in their structure where the oxide layer plays the role of electrical insulator. As the downscaling of devices continues, the oxide thickness can spread over only a few atomic…
We study the effective chiral interaction between molecules arising from quantum dispersion interactions within a model in which a) the dominant excited states of a molecule form a band whose width is small compared to the average…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
We study the nature of the electronic states in the intermediate band formed by interstitial titanium in silicon. Our single-site description combines effects of electronic correlations, captured by dynamical mean-field theory, and…
The adhesive contact between elastic solids with randomly rough, self affine fractal surfaces is studied by molecular dynamics (MD) simulations. The interfacial binding energy obtained from the simulations of nominally flat and curved…
Atoms coupled to optical fields confined in one and two spatial dimensions in solid state microstructures can experience very large light shifts if the driving frequencies are close to a resonance of the microstructures and an atomic…
Binding and unbinding of ligands to specific sites of a macromolecule are one of the most elementary molecular interactions inside the cell that embody the computational processes of biological regulations. The interaction between…
We present the analysis of a survey of atomic and molecular gas in interacting and merging galaxies (Horellou & Booth 1997). The sample is optically selected and contains all interacting galaxies (~ 60 systems) in a well-defined region of…
Metallic hydrogen is the most common condensed material in the universe, comprising the centre of gas giant planets. However, experimental studies are extremely challenging, and most of our understanding of this material has been led by…
Very accurate wave functions are calculated for small transition metal oxide molecules. These wave functions are decomposed using reduced density matrices to study the underlying correlation of electrons. The correlation is primarily of…
For the first time, the Fe-Fe interactions in the geometrically frustrated antiferromagnetic systems of zinc and cadmium ferrites are determined quantitatively by the first-principles methods of density functional theory. Both the…
The interaction of an atom with an electromagnetic field is discussed in the presence of a time periodic external modulating force. It is explained that a control on atom by electromagnetic fields helps to design the quantum analog of…
In pursuit of a minimal basis for systems with non-ideal bond angles, in this work we try to pinpoint the exact orientation of the major overlapping orbitals along the nearest neighbouring coordination segments in a given system such that…
Hydrogen bond is often assumed to be a purely electrostatic interaction between a electron-deficient hydrogen atom and a region of high electron density. Here, for the first time, we directly image hydrogen bond in real space by…