Related papers: Electronic Structure Calculations Using the Thomas…
Based on the Thomas-Fermi solution for compressed electron gas around a giant nucleus, $Z\approx 10^6$, we study electric pulsations of electron number-density, pressure and electric fields, which could be caused by an external…
We introduce an efficient description of electrodes, characterized by their Thomas-Fermi screening length lTF inside the metal, for Brownian dynamics (BD) simulations of capacitors. Within a Born-Oppenheimer approximation for the electron…
In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative…
Curvilinear coordinates, first introduced by F. Gygi for valence-only electronic systems within the local-density functional theory, can be used to describe both core and valence electrons in electronic-structure calculations. A simple and…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gradient approximation based on the density functional theory.…
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…
We report the electronic structure of the iron-chalcogenide superconductor, Fe1.04(Te0.66Se0.34), obtained with high resolution angle-resolved photoemission spectroscopy and density functional calculations. In photoemission measurements,…
Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of…
We demonstrate that $V^{N-M}$ approximation is a good starting point for the configuration interaction calculations for many-electron atoms and ions. $N$ is the total number of electrons in the neutral atom, $M$ is the number of valence…
We present a novel theory and implementation for computing coupled electronic and quantal nuclear subsystems on a single potential energy surface, moving beyond the standard Born-Oppenheimer (BO) separation of nuclei and electrons. We…
We investigate the equilibrium and nonequilibrium properties of the core region of vortices in layered superconductors. We discuss the electronic structure of singly and doubly quantized vortices for both s-wave and d-wave pairing symmetry.…
Kohn-Sham density functional theory calculations using conventional diagonalization based methods become increasingly expensive as temperature increases due to the need to compute increasing numbers of partially occupied states. We present…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
A modified core-to-valence band maximum approach is applied to calculate band offsets of strained III/V semiconductor hetero junctions. The method is used for the analysis of (In,Ga)As/GaAs/Ga(As,Sb) multi-quantum well structures. The…
Simple cubic structure with one atom in the unit cell found in compressed calcium is contrintuitive with regards to traditional view on tendency of transition to densely packed structures on the increase of pressure. To understand this…
We evaluate analytically some ground state properties of two-dimensional harmonically confined Fermi vapors with isotropy and for an arbitrary number of closed shells. We first derive a differential form of the virial theorem and an…
A new table of the nuclear equation of state (EOS) based on realistic nuclear potentials is constructed for core-collapse supernova numerical simulations. Adopting the EOS of uniform nuclear matter constructed by two of the present authors…
We investigated the valence electronic structure of diamondoid particles in the gas phase, utilizing valence photoelectron spectroscopy. The samples were singly or doubly covalently bonded dimers or trimers of the lower diamondoids. Both…
Shell effects reflects irregularities of physical quantities caused by a discrete energy spectrum. The theory of the shell effects by Kirzhnits and Shpatakovskaya is valid only at relatively low densities providing for oscillations of…