SUPERSTRUCTURE - AN ATOMIC STRUCTURE CODE

- Atomic Spectra Atomic Structure

T HE present edition of this work contains a number of corrections and additions; Birge's new set of fundamental constants has been adopted throughout, and various tables, especially the table of ionization potentials, have been brought up to date. The author is indebted to Professor J. W. Ellis of the University of California at Los Angeles for a list of errors and corrections ; several of the...

HTAC: An atomic multiplet code for the calculation of various atomic properties

We describe an atomic multiplet code (HTAC) for the calculation of various atomic radiative processes, including energy levels, oscillator strength, radiative transition rates, mixing coefficients for any rank of mutipole transitions, and other quantities.

On an atomic decomposition in Banach spaces

An atomic decomposition is considered in Banach space.  A method for constructing an atomic decomposition of Banach  space, starting with atomic decomposition of  subspaces  is presented. Some relations between them are established. The proposed method is used in the  study  of the  frame  properties of systems of eigenfunctions and associated functions of discontinuous differential operators.

Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN

Following the approach of Yu, Singh, and Krakauer [Phys.Rev. B43 (1991) 6411] we extended the linearized augmented plane wave code WIEN of Blaha, Schwarz, and coworkers by the evaluation of forces. In this paper we describe the approach, demonstrate the high accuracy of the force calculation, and use them for an efficient geometry optimization of poly-atomic systems.

27 Atomic Structure