Related papers: Molecular electronic structure in one-dimensional …
We studied equally charged particles, suspended in a complex plasma, which move in a plane and interact with a screened Coulomb potential (Yukawa type) and with an additional external confining parabolic potential in one direction, that…
The existence of stable solitons in two- and three-dimensional (2D and 3D) media governed by the self-focusing cubic nonlinear Schr\"{o}dinger equation with a periodic potential is demonstrated by means of the variational approximation (VA)…
Electronic structures are fully determined by the exchange-correlation (XC) potential. In this work, we develop a new method to construct reliable XC potentials by properly mixing the exact exchange and the local density approximation…
We propose a descriptor for molecular electronic structure that is based solely on the one- and two-electron integrals but is translationally, rotationally, and unitarily invariant. Then, directly exploiting size consistency, we train and…
On basis of analysis of experimental results for more than 200 compounds with 3d and 4f elements we conjecture that atoms with unfilled 3d and 4f shells preserve much of their atomic properties, manifested by the discrete electronic…
The electronic structure of Pr$_{1-x}$Ca$_x$MnO$_3$ has been investigated using a combination of first-principles calculations, X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS), electron-energy loss spectroscopy…
Trove of exotic topoloid structures has recently been predicted by searching for compounds whose calculated band structure crossing points fulfill specific symmetry requirements. Discovery of exciting physical phenomena by experimental…
Geometrical arrangements of minimum energy of a system of identical repelling particles in two dimensions are studied for different forms of the interaction potential. Stability conditions for the triangular structure are derived, and some…
We present a systematic study clarifying an electronic correlation trend of electrides from first principles. By using the maximally localized Wannier function and the constrained random phase approximation, we calculated the electronic…
We study the non-equilibrium transport properties of a one-dimensional array of dissipative quantum dots. Using the Keldysh formalism, we show that the dots' dissipative nature leads to a spatial variation of the chemical potential, which…
Exact calculation of electronic properties of molecules is a fundamental step for intelligent and rational compounds and materials design. The intrinsically graph-like and non-vectorial nature of molecular data generates a unique and…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
A long one-dimensional wire with a finite density of strong random impurities is modelled as a chain of weakly coupled quantum dots. At low temperature T and applied voltage V its resistance is limited by "breaks": randomly occuring…
We investigate the electronic instabilities in carbon nanotubes (CNs), looking for the break-down of the one dimensional Luttinger liquid regime due to the strong screening of the long-range part of the Coulomb repulsion. We show that such…
The Hubbard model, which augments independent-electron band theory with a single parameter to describe electron-electron correlations, is widely regarded to be the `standard model' of condensed matter physics. The model has been remarkably…
A new method for direct evaluation of both crystalline structure, bulk modulus B_0, and bulk-modulus pressure derivative B'_0 of solid materials with complex crystal structures is presented. The explicit and exact results presented here…
A simple expression is derived for the band structure of a one-dimensional periodic potential in terms of two solutions of the Schroedinger equation within the unit cell, one with a zero-derivative boundary condition on the left-hand end of…
In this paper, we have proposed a new compound structure one-dimensional photonic crystal, which include series connection, parallel connection and positive and negative feedback compound structure photonic crystal. We have studied their…
We present a local density approximation (LDA) for one-dimensional (1D) systems interacting via the soft-Coulomb interaction based on quantum Monte-Carlo calculations. Results for the ground-state energies and ionization potentials of…
We adopt an atomistic pseudopotential description of the electronic structure of self-assembled, lens shaped InAs quantum dots within the ``linear combination of bulk bands'' method. We present a detailed comparison with experiment,…