A Quantum Monte Carlo Study of the Exchange-Correlation Hole in Silicon Atom and System-Averaged Correlation Holes of Second Row Atoms
The variational Monte Carlo method using the correlated estimates technique and the correlated (Slater-Jastrow) wave function to study the exchange-correlation hole, nxcin open shell atoms are discussed in detail. The spin decomposed nxc for the silicon atom and the system-averaged correlation holes for the second row atoms are presented. We find important nonlocal contributions to the opposite spin nxc. The system-averaged correlation holes show approximate scaling behavior with respect to the number of electron pairs and a correlation radius.
KeywordsMagnesium Anisotropy Argon Undersampling
Unable to display preview. Download preview PDF.
- Warren E. Pickett and Jeremy Q. Broughton, Phys. Rev. B48, 14859 (1993-II).Google Scholar
- M. Ernzerhof, J. P. Perdew and K. Burke, in “Density Functional Theory”, ed. by R. Nalewajski. Springer-Verlag, Berlin, (1996).Google Scholar
- See for example, Peter Fulde, “Electron Correlation in Molecules and Solids” Springer-Verlag, Berlin, (1991).Google Scholar
- J. C. Kimball, Phys. Rev. A7, 1648 (1973).Google Scholar
- G. B. Bachelet, D. R. Hamann and M. Schluter, Phys. Rev. B26, 4199 (1982).Google Scholar
- See W. H. Press et al., in “Numerical Recipes (Fortran Version)”, Cambridge University Press, Cambridge, 523 (1989).Google Scholar
- D. M. Ceperley and M. H. Kalos in “Monte Carlo Methods in Statistical Physics”,ed. by K. Binder, Springer-Verlag, Berlin, (1979).Present address: School of Physics, Georgia Tech. Atlanta, GA30332, USAGoogle Scholar
- M. Kalos and P. Whitlock, in “Monte Carlo Method”, vol. 1, Wiley and Sons, New York, 107 (1986).Google Scholar