相关论文: Coordination-resolved scoping of local bond relaxa…

Atomic undercoordination fascinates defects, surfaces, and nanostructures in electronic binding energy, lattice oscillation frequency, elasticity and plasticity (IHPR), thermal stability, photon emisibility, reactivity, dielectrics,…

This report presents a systematic understanding of the nature behind the unusual behavior of a nanosolid, and a surface as well, in mechanics, thermodynamics, acoustics, optoelectronics, magnetism, dielectrics, atomic diffusivity and…

In this paper a new theory is developed for the self - assembly of associating molecules confined to a single spatial dimension, but allowed to explore all orientation angles. The interplay of the anisotropy of the pair potential and the…

The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…

The review is devoted to the theory of collective and it local pinning effects in various disordered non-linear driven systems. Although the emphasis is put on charge and spin density waves and magnetic domain walls, the theory has also…

A zone-resolved photoelectron spectroscopy (ZPS) has enabled us to gain the local and quantitative information and hence confirm our theoretical expectations on the bonding and electronic dynamics at graphite skin with and without atomic…

The paper presents high-order accurate, energy-, and entropy-stable discretizations constructed from summation-by-parts (SBP) operators. Notably, the discretizations assemble global SBP operators and use continuous solutions, unlike…

Controlling the spread of correlations in quantum many-body systems is a key challenge at the heart of quantum science and technology. Correlations are usually destroyed by dissipation arising from coupling between a system and its…

We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that…

We investigate the impact of dissipation on the energy balance in the electron dynamics of metal clusters excited by strong electro-magnetic pulses. The dynamics is described theoretically by Time-Dependent Density-Functional Theory (TDDFT)…

Analytical expressions for the binding energy of electrons and positrons in dielectric clusters, analysed in this work, neglect the elastic effects. Therefore, we present the density-functional theory for neutral liquid clusters that…

Molecular undercoordination induced O:H-O bond relaxation and dual polarization dictates the supersolid behavior of water skins interacting with other substances such as flowing in nanochannels, dancing of water droplets, floating of…

We show that in a gas of ultra cold atoms distance selective two-body loss can be engineered via the resonant laser excitation of atom pairs to interacting electronic states. In an optical lattice this leads to a dissipative Master equation…

Dispersion relations for the spectra of surface electron states on a dynamically deformed adsorbed surface of a monocrystal with the Zinc blende structure are received. It is established that the dependences of the band gap width and of the…

Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…

W-States have achieved the status of the standard fully symmetric entangled states, for many entanglement application purposes. Z-States are a generalization of W-States that display an elegant algebra, enabling short paths to desired…

Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…

We introduce a theory of chemical bond with a corpuscular picture of electrons. It employs a minimal set of localized electron wave packets with 'floating and breathing' degrees of freedom and the spin-coupling of non-orthogonal…

This dissertation studies spin squeezing, entanglement and decoherence in large ensembles of cold, trapped alkali atoms with hyperfine spin f interacting with optical fields. Restricting the state of each atom to a qutrit embedded in the…

One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…