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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_0Distribution 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 | ||

Peripherals: disc. | ||

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. | ||

Classification: 2.1. | ||

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. | ||

Solution method:Differential equations are integrated by standard numerical methods. Self-consistency is obtained by iteration using appropriate relaxation methods. | ||

Restrictions: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. | ||

Unusual features: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. | ||

Running time: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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