Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] acyd_v1_0.gz(19 Kbytes)|
|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_0|
Distribution 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.|
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.
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.
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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