Related papers: Molecular electronic structure in one-dimensional …
We present a first-principles method for calculating the charging energy of a molecular single-electron transistor operating in the Coulomb blockade regime. The properties of the molecule are modeled using density-functional theory, the…
Based on first-principles calculations, we systematically study the electronic, dielectric, and plasmonic properties of two-dimensional (2D) electride materials X$_2$N (X=Ca, Sr). We show that both Ca$_2$N and Sr$_2$N are stable down to…
The electron energy and density matrices in molecular systems are convex in respect of the number of particles. So that, the chemical descriptors based on their derivatives present the hamper of discontinuities for isolated systems and…
The electronic conductance of a molecule making contact to electrodes is determined by the coupling of discrete molecular states to the continuum electrode density of states. Interactions between bound states and continua can be modeled…
Quantum Monte Carlo approaches based on the stochastic sampling of the determinant space have evolved to be powerful methods to compute the electronic states of molecules. These methods not only calculate the correlation energy at an…
We consider non-relativistic systems in quantum mechanics interacting through the Coulomb potential, and discuss the existence of bound states which are stable against spontaneous dissociation into smaller atoms or ions. We review the…
One-dimensional steady-state plasma-field structures in overdense plasma are studied assuming that the electron temperature is uniform over plasma bulk and the ions are stationary. It is shown that there may exist solutions for electron…
Conjugated polymers are soft, one-dimensional conductors that admit complex interactions between their polymeric, conformational degrees of freedom and their electronic ones. The presence of extended electronic states along their backbone…
The chemical potential of the electron gas on a one-dimensional lattice is determined within the discrete Hubbard model. The result will have applications in studies of transport properties of quasi one-dimensional organic conductors such…
We describe one-dimensional photonic crystals that support a guided mode suitable for atom trapping within a unit cell, as well as a second probe mode with strong atom-photon interactions. A new hybrid trap is analyzed that combines optical…
Solving the electronic Schr\"odinger equation for changing nuclear coordinates provides access to the Born-Oppenheimer potential energy surface. This surface is the key starting point for almost all theoretical studies of chemical processes…
A combinatorial model of molecular conformational space that was previously developped (J. Gabarro-Arpa, Comp. Biol. and Chem. 27, (2003) 153-159), had the drawback that structures could not be properly embedded beacause it lacked explicit…
Biomolecular structures are assemblies of emergent anisotropic building modules such as uniaxial helices or biaxial strands. We provide an approach to understanding a marginally compact phase of matter that is occupied by proteins and DNA.…
We find the numerically exact partition potential for 1-D systems of interacting electrons designed to model diatomic molecules. At integer fragment occupations, the kinetic contribution to the partition potential develops sharp features in…
We present results of Monte-Carlo simulations for finite 2D single and bilayer systems. Strong Coulomb correlations lead to arrangement of particles in configurations resembling a crystal lattice. For binary layers, there exists a…
To realize a one-dimensional (1D) system with strong spin-orbit coupling is a big challenge in modern physics, since the electrons in such a system are predicted to exhibit exotic properties unexpected from the 2D or 3D counterparts, while…
As it is well known there may arise situations when an interaction between electrons is attractive. A weak attraction should manifest itself strongly in 1D systems, since it can create two-electron bound states. This paper interprets the…
Studying the process of divertor detachment and the associated complex interplay of plasma dynamics and atomic physics processes is of utmost importance for future fusion reactors. Whilst simplified analytical models exist to interpret the…
We examine the accuracy of an intrinsically one-dimensional quantum electrodynamics to predict accurately the forces and charges of a three-dimensional system that has a high degree of symmetry and therefore depends effectively only on a…
Gaining control of the building blocks of magnetic materials and thereby achieving particular characteristics will make possible the design and growth of bespoke magnetic devices. While progress in the synthesis of molecular materials, and…