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Variational Quantum Monte Carlo Calculation of Materials Properties

Published online by Cambridge University Press:  28 February 2011

Steven G. Louie
Steven G. Louie*
Affiliation:
Department of Physics, University of California at Berkeley, and Materials and Chemical Sciences Division, Lawrence Berkeley Laboratory Berkeley, California 94720 USA
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Abstract

A new method of calculating the total energy and other ground-state properties of solids which employs nonlocal pseudopotentials in conjunction with the variational quantum Monte Carlo approach is presented. Valence electron correlations are treated using the exact interaction with a correlated many-electron wavefunction of the Jastrow-Slater form. The use of pseudopotentials for the electron-ion interaction removes from the problem the large fluctuations of electron energies in the core region which occur in quantum Monte Carlo all-electron schemes. We discuss calculation of the cohesive energy and structural properties of diamond and graphite and the ionization energy and electron affinity of atoms using the present approach. The results are in excellent agreement with experiment.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 3
Copyright
Copyright © Materials Research Society 1989

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References

Refernences

1. Fahy, S., Wang, X. W., and Louie, S. G., Phys. Rev. Lett. 61, 1631 (1988)Google Scholar
2. McMillan, W. L., Phys. Rev. 138, A442 (1965).Google Scholar
3. Ceperley, D., Chester, G. V., and Kalos, M. H., Phys. Rev. B 16, 3081 (1977).Google Scholar
4. Ceperley, D. M. and Alder, B. J., Phys. Rev. Lett. 45, 566 (1980).Google Scholar
5. Reynolds, P. J., Ceperley, D. M., Alder, B. J., and Lester, W. A., J. Chem. Phys. 77, 5593 (1982).Google Scholar
6.To our knowlege, Ref. 1 and the recent paper on solid hydrogen by Ceperley, D. M. and Alder, B. J. [Phys. Rev. B 36, 2092 (1987)] are the only two published works in the literature using QMC in determining the electronic binding energies and structural properties of real materials.Google Scholar
7.The computation time increases at least as Z5 where Z is the atomic number; see Ceperley, D. M., J. Stat. Phys. 43, 815 (1986).Google Scholar
8. Hamann, D. R., Schluter, M., and Chiang, C., Phys. Rev. Lett. 43, 1494 (1979).Google Scholar
9. Fahy, S., Wang, X. W., and Louie, S. G., to be published.Google Scholar
10. Fahy, S. and Louie, S. G., Phys. Rev. B 36, 3373 (1987).Google Scholar
11. Gunnarsson, O. and Jones, R. O., Phys. Rev. B 31, 7588 (1985), and references therein.Google Scholar
12. Metropolis, N., Rosenbluth, A. W., Rosenbluth, M. N., Teller, A. H., and Teller, E., J. Chem. Phys. 21, 1087 (1953).Google Scholar
13. Ceperley, D., Phys. Rev. B 18, 3126 (1978).Google Scholar
14. Louie, S. G., in ElectronicStructures, Dynamics and Quantum Structural Properties of Condensed Matter, ed. by Devreese, J. T. and Camp, P. Van (Plenum, New York, 1985), p.335.Google Scholar
15. Kittel, C., Introduction to Solid State Physics, 6th Edition (Wiley, New York, 1986).Google Scholar
16.It has been shown by various workers that LDA Kohn-Sham eigenfunctions agree very well with Hartree-Fock single-particle orbitals.Google Scholar
Linden, W. von der, Fulde, P., and Bohnen, K. P., Phys. Rev. B 34, 1063 (1986).Google Scholar
17. Kiel, B., Stollhoff, G., Weigel, C., Fulde, P., and Stoll, H., Z. Phys. B 46, 1 (1982); G. Stollhoff and K. P. Bohnen, Phys. Rev. B 37, 4678 (1988).Google Scholar
18. Perdew, J. P. and Zunger, A., Phys. Rev. B 23, 5048 (1981).Google Scholar
19.See Ref. 10 and references therein.Google Scholar
20. Brewer, L., Lawrence Berkeley Laboratory Report No. LBL-3720 (unpublished).Google Scholar