New Frontier and MethodsNo Access

THE DIFFUSION QUANTUM MONTE CARLO METHOD: DESIGNING TRIAL WAVE FUNCTIONS FOR NiO

R. J. NEEDS

TCM Group, Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE, UK

Search for more papers by this author

and

M. D. TOWLER

TCM Group, Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE, UK

Search for more papers by this author

https://doi.org/10.1142/S0217979203020533Cited by:20 (Source: Crossref)

Abstract

A brief overview of the diffusion quantum Monte Carlo method is given. The importance of the trial wave function is emphasised and we discuss how to design satisfactory forms for transition metal monoxides. Some results of a diffusion quantum Monte Carlo study of NiO are reported.

You currently do not have access to the full text article.
Recommend the journal to your library today!

References

D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980). Crossref, Web of Science, ADS, Google Scholar
B. L. Hammond , W. A. Lester Jr. and P. J. Reynolds , Monte Carlo Methods in Ab Initio Quantum Chemistry ( World Scientific , Singapore , 1994 ) . Link, Google Scholar
W. M. C. Foulkeset al., Rev. Mod. Phys. 73, 33 (2001). Crossref, Web of Science, ADS, Google Scholar
A. R. Porteret al., J. Chem. Phys. 114, 7795 (2001). Crossref, Web of Science, ADS, Google Scholar
A. R. Porter, M. D. Towler and R. J. Needs, Phys. Rev. B64, 035320 (2001). Google Scholar
A. J. Williamson, R. Q. Hood and J. Grossman, unpublished . Google Scholar
J. B. Anderson, J. Chem. Phys. 63, 1499 (1975). Crossref, Web of Science, ADS, Google Scholar
T. Kato, Commun. Pure Appl. Math. 10, 151 (1957). Crossref, Web of Science, Google Scholar
D. Ceperley, J. Stat. Phys. 63, 1237 (1991). Crossref, Web of Science, ADS, Google Scholar
W. M. C. Foulkes, R. Q. Hood and R. J. Needs, Phys. Rev. B60, 4558 (1999). ADS, Google Scholar
J. Kanamori, Prog. Theor. Phys. 30, 275 (1963). Crossref, Web of Science, ADS, Google Scholar
B. H. Brandow, Adv. Phys. 24, 651 (1977). Google Scholar
B. H. Brandow, Journal of Alloys and Compounds 181, 377 (1992). Crossref, Web of Science, Google Scholar
M. D. Towleret al., Phys. Rev. B50, 5041 (1994). ADS, Google Scholar
R. Dovesi et al. , CRYSTAL98 User's Manual ( University of Torino , Torino , 1998 ) . Google Scholar
J. P. Perdew and Y. Wang, Phys. Rev. B45, 13244 (1992). ADS, Google Scholar
H. A. Alperin, J. Phys. Soc. Jpn. Suppl. B17, 12 (1962). Google Scholar
B. E. F. Fender, A. J. Jacobson and F. A. Wedgewood, J. Chem. Phys. 48, 990 (1968). Crossref, Web of Science, ADS, Google Scholar
A. K. Cheetham and D. A. O. Hope, Phys. Rev. B27, 6964 (1983). ADS, Google Scholar
C. Pisaniet al., Int. J. Quant. Chem. 77, 1032 (2000). Crossref, Web of Science, Google Scholar
M. M. Hurley and P. A. Christiansen, J. Chem. Phys. 86, 1069 (1987); B. L. Hammond, P. J. Reynolds and W. A., Lester, Jr., J. Chem. Phys. 87, 1130 (1987); L. Mitas, E. L. Shirley and D. M. Ceperley, J. Chem. Phys. 95, 3467 (1991) . Google Scholar
C. J. Umrigar, K. G. Wilson and J. W. Wilkins, Phys. Rev. Lett. 60, 1719 (1988). Crossref, Web of Science, ADS, Google Scholar
P. R. C. Kent, R. J. Needs and G. Rajagopal, Phys. Rev. B59, 12344 (1999). ADS, Google Scholar
R. J. Needs et al. , CASINO version 1.0 User's Manual ( University of Cambridge , Cambridge , 2000 ) . Google Scholar
L. M. Fraseret al., Phys. Rev. B53, 1814 (1996). Google Scholar
A. J. Williamsonet al., Phys. Rev. B55, 4851 (1997). ADS, Google Scholar
P. R. C. Kentet al., Phys. Rev. B59, 1917 (1999). Google Scholar
D. R. Lide (ed.), CRC Handbook of Chemistry and Physics, 75th edn. (CRC Press, Boca Raton, 1995). Google Scholar
R. A. Coy, C. W. Thompson and E. Gürmen, Solid State Commun. 18, 845 (1976). Crossref, Web of Science, ADS, Google Scholar
M. D. Towler and R. J. Needs, unpublished . Google Scholar