Related papers: Electronic Structure Calculations Using the Thomas…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
Considering the effects of charge screening, we propose a new numerical recipe within the framework of Thomas-Fermi approximation, where the properties of nuclear matter throughout a vast density range can be obtained self-consistently.…
A fully relativistic approach is presented for the calculation of the bremsstrahlung emitted by an electron scattered off an ionic target. The ionic target is described as a combination of an effective Coulomb potential and a finite-range…
Electronic band structure for electrons bound on periodic minimal surfaces is differential-geometrically formulated and numerically calculated. We focus on minimal surfaces because they are not only mathematically elegant (with the surface…
The electronic band structure of GaTe has been calculated by numerical atomic orbitals density-functional theory, in the local density approximation. In addition, the valence-band dispersion along various directions of the GaTe Brillouin…
The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…
Electronic structure calculations using the augmented spherical wave method have been performed for CuRhO2. For this semiconductor crystallizing in the delafossite structure, it is found that the valence band maximum is mainly due to the 4d…
We have used angle resolved photoemission spectroscopy to investigate the band structure of ReS$_2$, a transition-metal dichalcogenide semiconductor with a distorted 1T crystal structure. We find a large number of narrow valence bands,…
We present an ab initio inelastic quantum transport approach based on maximally localized Wannier functions. Electronic-structure properties are calculated with density-functional theory in a planewave basis, and electron-vibration coupling…
We calculate energies and hyperfine structure constants A and B for low-lying levels of $^{173}$Yb. The latter is treated as a two-electron atom. To account for valence-valence correlations the configuration interaction method is used.…
We proposed a formally exact, probabilistic method to assess the validity of the Thomas-Fermi potential for three-dimensional condensed matter systems where electron dynamics is constrained to the Fermi surface. Our method, which relies on…
We describe here a theory of a quantum dot in an electrically tunable MoSe$_2$/WSe$_2$ heterostructure. Van der Waals heterostructures allow for tuning their electronic properties beyond their monolayer counterparts. We start by determining…
Energy levels of germanium, tin and lead together with their single, double and triple ionized positive ions have been calculated using the $V^{N-M}$ approximation suggested in the previous work (Dzuba, physics/0501032) (M=4 - number of…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…
We propose a model of ion-electron plasma (or nucleus-electron plasma) that accounts for the electronic structure around nuclei (i.e. ion structure) as well as for ion-ion correlations. The model equations are obtained through the…
In this paper we use the effective Schr\"{o}dinger-Poisson and square-root Klein-Gordon-Poisson models to study the quantum and relativistic quantum energy band structure of finite temperature electron gas in a neutralizing charge…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
Considering the increasing number of experimental results in the manufacturing process of quantum dots with different geometries, and the fact that most numerical methods that can be used to investigate quantum dots with non-trivial…
We compare the classification of the electron bands in graphene, obtained by group theory algebra in the framework of tight-binding model (TBM), with that calculated in the density-functional theory (DFT) framework. Identification in the…