An efficient method for the calculation of generalized overlap amplitudes for core photoelectron shake-up spectra

Hans Ågren*, Hans Jørgen Aa Jensen

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Abstrakt

Using a Gelfand-Tsetlin N-electron basis and a graphical unitary group approach, an efficient method is derived for the calculation of generalized overlap amplitudes of the formX(n) p = < Ψ(n))(N-1) |ψap(0) (N) >, whereψ(n)(N-1) and ψ(0)(N) denote complete active space wavefunctions and p is a core orbital index. Using this method the computational effort to obtain X n p is negligible compared to the wavefunction optimization.

OriginalsprogEngelsk
TidsskriftChemical Physics Letters
Vol/bind137
Udgave nummer5
Sider (fra-til)431-436
Antal sider6
ISSN0009-2614
DOI
StatusUdgivet - 26. jun. 1987

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