Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aamm_v1_0.gz(26 Kbytes)|
|Manuscript Title: A relativistic program for optical response in atoms using a time- dependent local density approximation.|
|Authors: D.A. Liberman, A. Zangwill|
|Program title: DAVID|
|Catalogue identifier: AAMM_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 32(1984)75|
|Programming language: Fortran.|
|Computer: CRAY 1, CDC 7600.|
|Operating system: CTSS, LTSS.|
|RAM: 45K words|
|Word size: 64|
|Keywords: Atomic physics, Structure, Self-consistent field SCF, Local density approximation (LDA), Photoabsorption, Internal conversion, Polarizability, Random phase approximation (RPA), Time dependent local density approximation TDLDA, Linear response.|
Nature of problem:
The program does relativistic SCF calculations for atoms and ions in stationary states. It also calculates the response of atoms and ions to a weak external oscillating field taking account of the most important collective effects. The output includes static and dynamic polarizabilities and photoabsorption and partial photoemission cross sections.
Differential equations are integrated by standard numerical methods. Self-consistency is obtained by iteration using appropriate relaxation methods.
Large Z atoms may be too time consuming for a slow computer. Open shells use an average-over-configuration approximation that reduces accuracy where they are important.
A choice of potential functions can be made. Electric multipoles of all order are possible. Internal conversion in the long wavelength limit can be calculated.
On the Cray 1 computer a few seconds for initial state and a second or so for each frequency in the TDLDA calculation.
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