Programs in Physics & Physical Chemistry
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|Manuscript Title: A program to compute variationally optimized relativistic atomic potentials.|
|Authors: B.A. Shadwick, J.D. Talman, M.R. Norman|
|Program title: DIRACATOMOPM|
|Catalogue identifier: ABHU_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 54(1989)95|
|Programming language: Fortran.|
|Computer: CYBER 835.|
|Operating system: NOS 2.5.|
|RAM: 54K words|
|Word size: 60|
|Keywords: Effective potential, Exchange potential, Dirac equation, Relativistic Effective potential, Atomic physics, Structure.|
Nature of problem:
The optimized potential model for an effective average potential for the electrons moving in an atom or an ion described in the preceding article is extended to the relativistic case; this permits the calculation of effects that are important for large values of Z. The relativistic problem is treated by replacing the Schroedinger wave function by Dirac spinors and the non-relativistic kinetic energy operator by the Dirac kinetic energy. The electron-electron interaction is taken to be the Coulomb interaction.
The theory is analogous to the theory for the non-relatistic calculation described in the preceding article. The results for the non- relativistic calculation are used to give a starting approximation for the relativistic case.
The program required 15 seconds to calculate the potential for the Sn+39 ion in 11 iterations at 100 mesh points on the Cyber 835.
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