ISSN:
0192-8651
Schlagwort(e):
Gaussian fits
;
Prony's method
;
pseudospectral methods
;
electron correlation
;
aliasing error
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
,
Informatik
Notizen:
We present a method of fitting arbitrary functions to linear combinations of Gaussians. In particular, we discuss an adaptation of Prony's method, or separation of exponentials, which allows us to automatically select appropriate exponents for these Gaussians. We then apply this technique to the selection of dealiasing sets for pseudospectral electron correlation methods. We show that it can successfully choose functions that generally improve the accuracy of pseudospectral correlation energies while reducing the size of the dealiasing set chosen. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1300-1314, 1998
Zusätzliches Material:
5 Ill.
Materialart:
Digitale Medien
