Monte Carlo study of electron correlation functions for small molecules |
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| Authors: | Zhiwei Sun Peter J. Reynolds R. Kent Owen William A. Lester Jr. |
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| Affiliation: | (1) Materials and Chemical Sciences Division, Lawrence Berkeley Laboratory, University of California, 94720 Berkeley, CA, USA;(2) Present address: Institute of Mechanics, Chinese Academy of Sciences, Beijing, China;(3) Present address: Department of Chemistry, University of California, 94720 Berkeley, CA, USA;(4) Present address: Department of Physics, University of California, 94720 Berkeley, CA, USA |
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| 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.This work was supported by the Director, Office of Energy Research, Office of Basic Energy Sciences, Chemical Sciences Division of the U.S. Department of Energy under Contract No. DE-AC03-76SF00098 |
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| Keywords: | Correlation functions Monte Carlo Small molecules Variational calculations Trial wave functions |
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