ISSN:
1432-2234
Keywords:
Correlation functions
;
Monte Carlo
;
Small molecules
;
Variational calculations
;
Trial wave functions
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract A study is made of electron-electron correlation functions for use in trial wave functions for small molecules. New forms are proposed that have only a few variational parameters, and these parameters have physical meanings that are easily discerned. Total energies for H2, LiH and Li2 computed using these correlation functions are presented, and comparison is made with previous forms, including the Jastrow-Pade form often used in Monte Carlo studies. We further treat the possibility that correlation depends not only on the separation of a pair of electrons but also on the location of the electron pair relative to the nuclei — indicative of a density-dependent or many body correlation effect. Our results indicate that such a many-body correlation effect is weakly present.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00526694
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