ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
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.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560190514
