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Atomic wave function forms
Author(s) -
Alexander S. A.,
Coldwell R. L.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)63:5<1001::aid-qua9>3.0.co;2-1
Subject(s) - wave function , antisymmetric relation , exponential function , function (biology) , excited state , lithium atom , physics , atom (system on chip) , quantum mechanics , atomic physics , chemistry , mathematical analysis , mathematical physics , mathematics , ion , evolutionary biology , biology , computer science , embedded system , ionization
Using variational Monte Carlo, we compare the features of 118 trial wave function forms for selected ground and excited states of helium, lithium, and beryllium in order to determine which characteristics give the most rapid convergence toward the exact nonrelativistic energy. We find that fully antisymmetric functions are more accurate than are those which use determinants, that exponential functions are more accurate than are linear function, and that the Padé function is anomalously accurate for the two‐electron atom. We also find that the asymptotic and nodal behavior of the atomic wave function is best described by a minimal set of functions. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1001–1022, 1997