Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

[Licence| Download | New Version Template] acyd_v1_0.gz(19 Kbytes) | ||
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Manuscript Title: A program for calculating elastic scattering phase shifts for an
electron colliding with a one-electron target using perturbation
theory. | ||

Authors: E. McGreevy, A.L. Stewart | ||

Program title: LAG 1 | ||

Catalogue identifier: ACYD_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 14(1978)99 | ||

Programming language: Fortran. | ||

Computer: ICL 1906S. | ||

Operating system: GEORGE 4 (BOSS). | ||

RAM: 96K words | ||

Word size: 24 | ||

Keywords: Atomic physics, Scattering, Coupled differential Equation, Hartree-fock, Long range potential, Perturbation, Phase shift, Slater-type orbital, Wbk, One-electron atom, Electron, Frozen-core. | ||

Classification: 2.4. | ||

Nature of problem:In calculating elastic scattering phase shifts in electron-atom scattering it is important to take adequate account of the correlation between the colliding electron and the target electrons which is not included in the static-exchange approximation. This can be achieved using perturbation theory. | ||

Solution method:Perturbation theory based on the frozen-core Hartree-Fock approximation in zero-order is used to calculate corrections to the F.C.H.F. phase shifts. | ||

Running time:The main factors controlling the running time are the number of exponent values being considered for the particular collision energy and the size of the Q-space wave function representation. Generally 100 seconds should be allowed for each value of the exponent. |

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