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New foundation for the use of pseudopotentials in metals

Goddard, William A., III (1968) New foundation for the use of pseudopotentials in metals. Physical Review, 174 (3). pp. 659-662. ISSN 0031-899X. doi:10.1103/PhysRev.174.659.

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A theoretical foundation for the pseudopotential concept has been provided by switching from the Hartree-Fock framework to the G1 framework. The new method allows ab initio determinations of the potential and removes many of the serious theoretical difficulties which have plagued the pseudopotential approach. The potential from ab initio calculations on the Li atom using the new approach is reported, along with the Fourier transform of the potential. There are still practical difficulties in solving the equations for the pseudopotentials of large atoms.

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Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1968 by The American Physical Society. Received 15 March 1968. Partially supported by Grant No. GP-6965 from the National Science Foundation. The author thanks Len Doberne for assistance in some of the calculations. [W.A.G., III, was an] Alfred P. Sloan Research Fellow. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 3631.
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National Science FoundationGP-6965
Alfred P. Sloan FoundationUNSPECIFIED
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Arthur Amos Noyes Laboratory of Chemical Physics3531
Issue or Number:3
Record Number:CaltechAUTHORS:GODpr68c
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:11443
Deposited By: Tony Diaz
Deposited On:16 Aug 2008 21:39
Last Modified:08 Nov 2021 21:59

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