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n-Local energies as accuracy measures on approximate wave functions

✍ Scribed by Hans H. Grelland

Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
434 KB
Volume
19
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

A class of multilocal functions called n‐local energies, which can serve as accuracy criteria on approximate wave functions, are defined. Their interpretation is discussed and their multilocal form is shown to be a result of the holistic character of the quantum description. The analogy with the reduced local energy of Thomas, Javor, and Rothstein is demonstrated. The explicit formula for the simplest n‐local energy capable of measuring the deviation from the exact solutions of the Schrödinger equation is obtained in the one‐determinantal case.

📜 SIMILAR VOLUMES

Reduced local energy as a criterion for
Reduced local energy as a criterion for the accuracy of approximate H2 wave-functions
✍ Frank Javor; Gerald F. Thomas; Stuart M. Rothstein 📂 Article 📅 1977 🏛 John Wiley and Sons 🌐 English ⚖ 654 KB

## Abstract The goodness of the local fit of an approximate wave‐function, \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \psi $\end{document}, to the exact function, ψ~0~, is \documentclass{article}\pagestyle{empty}\begin{document}$ |\tilde \psi - \psi \_0 | $\end{document}. From

Reduced local energy as a criterion for
Reduced local energy as a criterion for the accuracy of approximate Hartree–Fock wave functions. Application to H2O and CH4
✍ Hans H. Grelland; Jan Almlöf 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 462 KB

## Abstract The reduced local energy __E__~__L__~ of Rothstein and co‐workers is discussed as a criterion for the local accuracy of approximate wave functions. The behavior of __E__~__L__~ for different approximation levels is discussed. It is shown that, for particular classes of wave functions, f