Related papers: Molecular electronic structure in one-dimensional …
Dipolar interactions support the formation of inter-site soliton molecules in a stack of quasi-1D traps. We show that the stability and properties of individual solitons, and soliton molecules in such a geometry crucially depend on the…
Probabilities to find a chosen number of electrons in flexible domains of space are calculated for highly correlated wave functions. Quantum mechanics can produce higher probabilities for chemically relevant arrangements of electrons in…
Chemical bonding is the stabilization of a composite molecular system caused by different interactions in and between the subsystems, among the strong kinds of bonding is covalent bonding especially important. Characteristic for covalent…
We present ab initio local-density-functional electronic structure calculations for the (111) and (-1-1-1) surfaces of cubic BN. The energetically stable reconstructions, namely the N adatom, N3 triangle models on the (111), the (2x1),…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
We develop a new quantitative molecular theory of liquid-phase dipolar polymer gels. We model monomer units of the polymer network as a couple of charged sites separated by a fluctuating distance. For the first time, within the random phase…
Differentiating structural evolution from structural development or formation opens many avenues of research. The study particularly advances the chemical and physical sciences, material science, energy science, and chemical engineering. By…
The electronic band structure of crystals is generally influenced by the periodic arrangement of their constituent atoms. Specifically, the emerging two-dimensional (2D) layered structures have shown different band structures with respect…
In one-dimensional quantum systems with strong long-range repulsion particles arrange in a quasi-periodic chain, the Wigner crystal. We demonstrate that besides the familiar phonons, such one-dimensional Wigner crystal supports an…
The optical response of quasi-one-dimensional systems is often dominated by tightly bound excitons, that significantly influence their basic electronic properties. Despite their importance for device performance, accurately predicting their…
We review the progress in atomic structure theory with a focus on superheavy elements and the aim to predict their ground state configuration and element's placement in the periodic table. To understand the electronic structure and…
The structural and thermodynamic properties of mixtures of colloidal spheres and non-adsorbing polymer chains are studied within a novel general two-component macromolecular liquid state approach applicable for all size asymmetry ratios.…
We investigate confinement from new global defect structures in three spatial dimensions. The global defects arise in models described by a single real scalar field, governed by special scalar potentials. They appear as electrically,…
The physics of isolated plasma potential structures sustained by a deficit of phase-space density on trapped orbits, commonly known as electron or ion holes, is reviewed. The principles of their equilibria are explained and illustrated, and…
Many references exist in the density functional theory (DFT) literature to the chemical potential of the electrons in an atom or a molecule. The origin of this notion has been the identification of the Lagrange multiplier $\mu = \partial…
The rational assembly of monomers, in principle, enables the design of a specific periodicity of polymeric frameworks, leading to a tailored set of electronic structure properties in these solid-state materials. The further development of…
Recent years have shown steady progress in research towards molecular electronics [1,2], where molecules have been investigated as switches [3-5], diodes [6], and electronic mixers [7]. In much of the previous work a Scanning Tunnelling…
The one-loop effective potential calculated for a generic model that originates from 5-dimensional theory reduced down to 4 dimensions is considered. The cut-off and dimensional regularization schemes are discussed and compared. It is…
Information delivery using chemical molecules is an integral part of biology at multiple distance scales and has attracted recent interest in bioengineering and communication theory. Potential applications include cooperative networks with…
Small three-dimensional strongly coupled charged particles in a spherical confinement potential arrange themselves in a nested shell structure. By means of experiments, computer simulations and theoretical analysis, it is shown that their…