A note on the implementation of variational procedures involving Green's operators
Abstract
The numerical implementation of a minimum energy principle for atoms and molecules involving integral operators is discussed. It is demonstrated that the use of unscaled trial functions may be as convenient computationally as the earlier procedures involving scaled trial functions and that the revised prescription has advantages, mainly in ease of interpretation and comparison of results. By way of illustration, some earlier calculations on the hydrogen ion are reconsidered and compared.
- Publication:
-
Unknown
- Pub Date:
- December 1975
- Bibcode:
- 1975nivp.rept.....B
- Keywords:
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- Calculus Of Variations;
- Green'S Functions;
- Hydrogen Ions;
- Operators (Mathematics);
- Variational Principles;
- Atomic Energy Levels;
- Electron States;
- Internuclear Properties;
- Atomic and Molecular Physics