ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The usefulness of the notion that a one-particle reduced local energy map can measure local errors in a trial wave function is investigated. Examination of the literature suggests that this notion rests on the assumption that a map of the relative error in the one-particle density behaves like the one-particle reduced local energy map. This is tested for several spinless one-dimensional one-particle systems. The assumption is discovered to be ill founded when applied to a certain contrived situation, and not to be quantitative when applied to familiar situations. The possibility remains, however, that the assumption may sometimes be useful for obtaining the correct ordering of trial wave functions with respect to the accuracy of certain types of expectation values.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560270409
