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.
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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)
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
X. P. Li, D. M. Ceperley and R. M. Martin, Phys. Rev. B 44, 10929 (1991)
D. M. Ceperley, J. Stat. Phys. 43, 815 (1986)
J. C. Phillips and L. Kleinman, Phys. Rev. 116, 5084 (1959)
D. R. Hamann, M. Schlüter and C. Chiang, Phys. Rev. Lett. 43, 1494 (1979)
P. J. Reynold, D. M. Ceperley, B. J. Alder and W. A. Lester, Jr., J. Chem. Phys. 77, 5593 (1982)
A. Bosin, Tesi di laurea, Université di Trento, 1990
W. M. C. Foulkes and M. Schlüter, Phys. Rev. B 42, 11505 (1990)
A. Lastri, Tesi di laurea, Université di Trento, 1991
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)
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)
D. Vanderbilt and S. G. Louie, J. Comp. Phys. 56, 259 (1984)
G. B. Bachelet, D. R. Hamann and M. Schlüter, Phys. Rev. B 26, 4199 (1982)
W. E. Pickett, J. Computer Physics Reports 9, 115 (1989)
Landolt-Börnstein, Vol. 17a and 22a, edited by K. H. Hellwege and O. Madelung (Springer, Berlin, 1987)
M. Methfessel, Phys. Rev. B 38, 1537 (1988)
V. Fiorentini, M. Methfessel and M. Scheffler (submitted to Phys. Rev. B)
V. Fiorentini, A. Bosin, A. Continenza, G. B. Bachelet and A. Lastri (to be published)
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
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
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.
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Bosin, A., Fiorentini, V., Lastri, A. et al. Pseudohamiltonians and Quantum Monte Carlo. MRS Online Proceedings Library 291, 21–26 (1992). https://doi.org/10.1557/PROC-291-21