Continuum wave functions by least‐squares scheme in a B‐spline basis: Multicenter and multielectron formulations | Zendy

Decleva P. | Zendy; Brosolo M. | Zendy; Lisini A. | Zendy; Venuti M. | Zendy

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Continuum wave functions by least‐squares scheme in a B‐spline basis: Multicenter and multielectron formulations

Author(s) -

Decleva P.,

Brosolo M.,

Lisini A.,

Venuti M.

Publication year - 1994

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560520221

Subject(s) - photoionization , algebraic number , hamiltonian (control theory) , atomic orbital , basis function , wave function , basis (linear algebra) , linear combination of atomic orbitals , quantum mechanics , computational chemistry , chemistry , physics , ionization , electron , mathematics , mathematical analysis , geometry , ion , mathematical optimization

Application of a purely algebraic least‐squares approach in a spline basis to the determination of continuum orbitals in the single‐electron molecular case illustrates the excellent numerical properties of the method. Initial work based on a single‐center expansion is extended to an LCAO formulation within a single‐particle Hamiltonian and to the full multielectron problem in the one‐center scheme. Preliminary results on H 2 +and He photoionization are reported. © 1994 John Wiley & Sons, Inc.

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