Delta function calculations using variational Monte Carlo

Citation
Sa. Alexander et Rl. Coldwell, Delta function calculations using variational Monte Carlo, THEOCHEM, 487(1-2), 1999, pp. 67-73
Citations number
20
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
01661280 → ACNP
Volume
487
Issue
1-2
Year of publication
1999
Pages
67 - 73
Database
ISI
SICI code
0166-1280(19990917)487:1-2<67:DFCUVM>2.0.ZU;2-5
Abstract
Using the Schmidt and Moskowitz wavefunctions, we calculate the one- and tw o-electron delta functions of the neutral atoms He-Ne as well as selected a nions and cations. In the process, we examine several ways of evaluating th ese properties, and discuss the relative merits of each. We also investigat e the use of three different methods of generating configurations, and how they effect the sampling of these and other expectation values. (C) 1999 El sevier Science B.V. All rights reserved.