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Extension of the Schwinger variational principle beyond the static-exchange approximation

Takatsuka, Kazuo and McKoy, Vincent (1981) Extension of the Schwinger variational principle beyond the static-exchange approximation. Physical Review A, 24 (5). pp. 2473-2480. ISSN 0556-2791. http://resolver.caltech.edu/CaltechAUTHORS:TAKpra81d

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Abstract

We propose a new vairational principle for scattering theory which extends the Schwinger variational principle beyond the static-exchange approximation and to inelastic scattering. Application of this formulation to the scattering of electrons by hydrogen atoms at energies below k^2=0.64 demonstrates the rapid convergence of the phase shift with respect to the number of basis functions for both the open- and closed-channel orbitals. Furthermore, we show that the convergence of the phase shift with respect to the number of expansion functions (exact states or pseudostates) is also fast. In our theory, the resulting phase shifts can be more accurate than those of the close-coupling method even if the same expansion basis is used. The phase shifts in our 1s-2s―-2p― calculation are comparable to those of 1s-2s-2p-3p―-3d― calculation of Matese and Oberoi [Phys. Rev. A 4, 569 (1971)], which are very close to the exact values. Several aspects of the convergence characteristics are also discussed.


Item Type:Article
Additional Information:©1981 The American Physical Society. Received 1 December 1980. This work was supported by a grant from the National Science Foundation CHE 79-15807 and by an Institutional grant from the United States Department of Energy No. EY-76-G-03-1305. The research reported in this paper made use of the Dreyfus-NSF Theoretical Chemistry Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (Grant No. CHE78-20235), and the Sloan Fund of the California Institute of Technology.
Record Number:CaltechAUTHORS:TAKpra81d
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:TAKpra81d
Alternative URL:http://dx.doi.org/10.1103/PhysRevA.24.2473
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:7209
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:18 Jan 2007
Last Modified:26 Dec 2012 09:29

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