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Orthogonalising Pseudo-Potentials in electronic structure calculations

Mitroy, Jim and Ryzhikh, G. G. (1999). Orthogonalising Pseudo-Potentials in electronic structure calculations. Computer Physics Communications,123(1):103-113.

Document type: Journal Article
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Title Orthogonalising Pseudo-Potentials in electronic structure calculations
Author Mitroy, Jim
Ryzhikh, G. G.
Journal Name Computer Physics Communications
Publication Date 1999
Volume Number 123
Issue Number 1
ISSN 0010 4655   (check CDU catalogue  open catalogue search in new window)
Start Page 103
End Page 113
Total Pages 11
Place of Publication Amsterdam, NL
Publisher Elsevier Science
HERDC Category C1 - Journal Article (DEST)
Abstract An investigation of the Orthogonalising Pseudo-Potential (OPP) introduced by Kukulin and Krasnopolsky is made with the emphasis on its numerical application. The OPP method is a projection operator technique to remove unwanted states from a many body calculation. An analysis of a model two level system was used to deduce the basic properties of the spectrum of the projected Hamiltonian. Detailed plots of the atomic properties of Na, Na-, Nae+ and NaPs were made as a function of the strength of the OPP to exhibit the operation of the OPP procedure for some complicated many-body systems. An improved wave function for the NaPs ground state was generated as a byproduct of this investigation. The current best estimates of the NaPs binding energy and annihilation rate are 0.008009 Hartree and 2.072x109 s-1, respectively.
DOI http://dx.doi.org/10.1016/S0010-4655(99)00445-2   (check subscription with CDU E-Gateway service for CDU Staff and Students  check subscription with CDU E-Gateway in new window)
 
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