CaltechAUTHORS
  A Caltech Library Service

Improved Quantum Theory of Many-Electron Systems. III. The GF Method

Goddard, William A., III (1968) Improved Quantum Theory of Many-Electron Systems. III. The GF Method. Journal of Chemical Physics, 48 (1). pp. 450-461. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20120905-102022532

[img]
Preview
PDF - Published Version
See Usage Policy.

748Kb

Use this Persistent URL to link to this item: http://resolver.caltech.edu/CaltechAUTHORS:20120905-102022532

Abstract

A general method of calculating accurate and useful many‐electron wavefunctions for atoms and molecules has previously been described. This general method besides achieving lower energies than do the Hartree‐Fock and unrestricted Hartree‐Fock methods still yields an independent particle interpretation of the many‐electron wavefunction, correctly describes dissociation of molecules and solids, and can be used on systems of any total spin. There are several possible approaches for the general method; here we concentrate on one of these, GF method, which is equivalent to optimizing the orbitals in the unrestricted Hartree‐Fock method after spin projection rather than before. The detailed equations (the GF equations), for the GF method are derived here for all values of total spin and number of particles.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.1667943DOIUNSPECIFIED
http://jcp.aip.org/resource/1/jcpsa6/v48/i1/p450_s1PublisherUNSPECIFIED
Additional Information:© 1968 American Institute of Physics. Received 24 July 1967. Online Publication Date: 5 September 2003. This research was partially supported by a grant (GP-6965) from the National Science Foundation. Contribution No. 3514.
Funders:
Funding AgencyGrant Number
NSFGP-6965
Other Numbering System:
Other Numbering System NameOther Numbering System ID
Caltech Gates and Crellin Laboratories of Chemistry3514
Record Number:CaltechAUTHORS:20120905-102022532
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120905-102022532
Official Citation:Improved Quantum Theory of Many‐Electron Systems. III. The GF Method William A. Goddard J. Chem. Phys. 48, 450 (1968); http://dx.doi.org/10.1063/1.1667943
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:33852
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:05 Sep 2012 17:42
Last Modified:26 Dec 2012 16:07

Repository Staff Only: item control page