By Klaus Bartschat (auth.), Professor Dr. Klaus Bartschat (eds.)
"Computational Atomic Physics" bargains with computational tools for calculating electron (and positron) scattering from atoms and ions, together with elastic scattering, excitation, and ionization approaches. After an introductory bankruptcy on atomic collision concept, chapters are dedicated to the bound-state wavefunctions. an outline of perturbative tools is by way of discussions of the traditional non-perturbative close-coupling conception, the R-matrix technique, and the lately constructed "convergent-close-coupling" procedure. the main points of calculating actual Coulomb and Bessel features are handled to boot. eventually, the calculation of scattering amplitudes is mentioned and an creation to the density-matrix concept is given. The ebook presents a realistic software of complex quantum mechanics. The summary equations of common scattering idea are diminished to numerically solvable differential and crucial equations, and machine codes for the answer are supplied. quite a few prompt difficulties within the textual content and ten courses on a diskette give a contribution to a deeper figuring out of the sector. The diskette the ten software applications incorporated on a three half" MS-DOS diskette are written in average FORTRAN seventy seven and run on any computing device that fulfills the next approach specifications: 16MB RAM, MS-DOS 3.30 or larger; 486 DX processor with numerical coprocessor. The FORTRAN seventy seven resource records let for amendment of the courses; for this reason a FORTRAN seventy seven compiler is additionally wanted. instance enter and output records are supplied for the textual content situations. * COREPOT middle potentials * CIV3 atomic constitution * DWBA first order distorted wave software for excitation * DWBIA first order distorted wave application for ionization * CCPA close-coupling for positron-atom scattering * RMATREX R-matrix software for electron-atom scattering * CCC convergent close-coupling * COUL90 Coulomb and Bessel functions
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Additional resources for Computational Atomic Physics: Electron and Positron Collisions with Atoms and Ions
0 : No output. > 0 : Print every Enl that is found, and overlap integrals of orbitals for different n values in the Rydberg series. ) > 1 : Print values of upper and lower limits in the bound state iteration. > 2 : Print normalized wave function. 2. Core Potentials for Quasi One-Electron Systems IBUG2 IBUG3 21 > 3 : Print temporary output of propagation. ) Debug parameter for Tc(£) and od(£) iteration. = 0 : No output. > 0 : Print result for absolute percentage errors as a function of od(£). > 1 : Print intermediate results for bound-state energies in comparison with experimental results.
The method is applied to the calculation of oscillator strengths of allowed electric dipole transitions. The general configuration interaction code CIV3 is presented, together with an interactive program SETCIV3, which generates the input data for CIV3, and the program GENCFG, which determines the configuration data. Simple examples of the use of these codes are given and exercises are suggested for the construction and use of CI wave functions for atoms and ions with a few electrons. The codes can be used for a wide range of atoms and ions, within the LS coupling scheme.
In practice, we will do better. The improvement in energy is known as the correlation energy: E corr = E exact _ EHF . 04204. E corr It is interesting to observe how this is achieved as more and more configurations are included. 1. 1. Energy of the He (ls2)1S ground state in configuration interaction expansions. 52). 18] are very extensive, including configurations with m, n ~ 10. A less extensive set of calculations is recommended as one of the exercises at the end of this chapter. If we take orbitals up to m, n = 6, then the final column of results is obtained.