Pseudohamiltonians and Quantum Monte Carlo


A new method is presented for the generation of valence-only local hamiltonians, or pseudohamiltonians, within the DFT-LDA framework. At the moment these promise to be very useful tools to overcome the problem of eliminating the core electrons from many QMC calculations.

This is a preview of subscription content, access via your institution.


  1. 1.

    B. L. Hammond, P. J. Reynolds and W. A. Lester, Jr. Phys. Rev. Lett. 61, 2312 (1988); S. Fahy, X. W. Wang and S. G. Louie, Phys. Rev. B 42, 3503 (1990); L. Mitai, E. L. Shirley and D. M. Ceperley, J. Chem. Phys. 95, 3467 (1991)

    CAS  Article  Google Scholar 

  2. 2.

    G. B. Bachelet, D. M. Ceperley and M. G. B. Chiocchetti, Phys. Rev. Lett. 62, 2088 (1989); M. G. B. Chiocchetti, Tesi di laurea, Université di Trento, 1988

    CAS  Article  Google Scholar 

  3. 3.

    X. P. Li, D. M. Ceperley and R. M. Martin, Phys. Rev. B 44, 10929 (1991)

    CAS  Article  Google Scholar 

  4. 4.

    D. M. Ceperley, J. Stat. Phys. 43, 815 (1986)

    Article  Google Scholar 

  5. 5.

    J. C. Phillips and L. Kleinman, Phys. Rev. 116, 5084 (1959)

    Article  Google Scholar 

  6. 6.

    D. R. Hamann, M. Schlüter and C. Chiang, Phys. Rev. Lett. 43, 1494 (1979)

    CAS  Article  Google Scholar 

  7. 7.

    P. J. Reynold, D. M. Ceperley, B. J. Alder and W. A. Lester, Jr., J. Chem. Phys. 77, 5593 (1982)

    Article  Google Scholar 

  8. 8.

    A. Bosin, Tesi di laurea, Université di Trento, 1990

  9. 9.

    W. M. C. Foulkes and M. Schlüter, Phys. Rev. B 42, 11505 (1990)

    CAS  Article  Google Scholar 

  10. 10.

    A. Lastri, Tesi di laurea, Université di Trento, 1991

  11. 11.

    R. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer-Verlag, Berlin, 1990); P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965)

    Google Scholar 

  12. 12.

    N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller and E. Teller, J. Chem. Phys. 77, 1087 (1953); S. Kirkpatrik, C. D. Gelatt and M. P. Vecchi, Science 220, 671 (1983); P. J. M. van Laarhoven and E. H. L. Aarts, Simulated Annealing: Theory and Applications, (D. Reidel Publishing Company, Dordrecht, 1987)

    Article  Google Scholar 

  13. 13.

    D. Vanderbilt and S. G. Louie, J. Comp. Phys. 56, 259 (1984)

    Article  Google Scholar 

  14. 14.

    G. B. Bachelet, D. R. Hamann and M. Schlüter, Phys. Rev. B 26, 4199 (1982)

    CAS  Article  Google Scholar 

  15. 15.

    W. E. Pickett, J. Computer Physics Reports 9, 115 (1989)

    Article  Google Scholar 

  16. 16.

    Landolt-Börnstein, Vol. 17a and 22a, edited by K. H. Hellwege and O. Madelung (Springer, Berlin, 1987)

    Google Scholar 

  17. 17.

    M. Methfessel, Phys. Rev. B 38, 1537 (1988)

    CAS  Article  Google Scholar 

  18. 18.

    V. Fiorentini, M. Methfessel and M. Scheffler (submitted to Phys. Rev. B)

  19. 19.

    V. Fiorentini, A. Bosin, A. Continenza, G. B. Bachelet and A. Lastri (to be published)

  20. 20.

    P. Focher, A. Lastri, M. Covi and G. B. Bachelet, Phys. Rev. B 44, 8486 (1991); P. Focher, Tesi di laurea, Université di Trento, 1989

    CAS  Article  Google Scholar 

  21. 21.

    M. Menchi, A. Bosin, G. B. Bachelet and F. Meloni, to be presented at the 1992 MRS Fall Meeting, Boston, MA, 1992; M. Menchi, Tesi di laurea, Université di Cagliari, 1992

    Google Scholar 

Download references


This work was partially supported by the Italian National research Council (CNR) through “Progetto Finalizzato Sistemi Informatici e Calcolo Parallelo” under grants no. 89.0006.69 and 89.00051.69.

Author information



Corresponding author

Correspondence to A. Bosin.

Rights and permissions

Reprints and Permissions

About this article

Cite this article

Bosin, A., Fiorentini, V., Lastri, A. et al. Pseudohamiltonians and Quantum Monte Carlo. MRS Online Proceedings Library 291, 21–26 (1992).

Download citation