Hostname: page-component-745bb68f8f-l4dxg Total loading time: 0 Render date: 2025-01-27T03:06:57.471Z Has data issue: false hasContentIssue false
  • English
  • Français

The Massively Parallel O[N] LSMS-Method: Alloy Energies and Non-Collinear Magnetism

Published online by Cambridge University Press:  10 February 2011

G. M. Stocks ,
Yang Wang ,
D. M. C. Nicholson ,
W. A. Shelton ,
W. M. Temmerman ,
Z. Szotek ,
B. N. Harmon  and
V. P. Antropov
G. M. Stocks
Affiliation:
Oak Ridge National Laboratory, Oak Ridge, TN 37831
Yang Wang
Affiliation:
Oak Ridge National Laboratory, Oak Ridge, TN 37831
D. M. C. Nicholson
Affiliation:
Oak Ridge National Laboratory, Oak Ridge, TN 37831
W. A. Shelton
Affiliation:
Oak Ridge National Laboratory, Oak Ridge, TN 37831
W. M. Temmerman
Affiliation:
Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, U.K.
Z. Szotek
Affiliation:
Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, U.K.
B. N. Harmon
Affiliation:
Department of Physics & Astronomy, Ames Laboratory, Iowa State University, Ames, IA 50011
V. P. Antropov
Affiliation:
Department of Physics & Astronomy, Ames Laboratory, Iowa State University, Ames, IA 50011
Get access

Abstract

We present an overview of the locally self-consistent multiple scattering (LSMS) method. The method is based on real space multiple scattering theory, is naturally highly parallel, and has been implemented on Intel Paragon parallel platforms within the Center for Computational Sciences at Oak Ridge National Laboratory. O(N)-scaling is demonstrated for unit cells as large as 1000-atoms. We discuss in detail how the real space convergence properties of the method can be controlled by taking advantage of the stationary properties of a finite temperature Harris-Foulkes free energy functional. We show how the LSMS method can be combined with spin-dynamics to treat non-collinear magnetic states of materials. We show some preliminary results for the ground state magnetic structure of FCC Fe0.6 5Ni 0.35 alloys that indicate the possible existence of non-collinear arranges of magnetic moments in this system.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 157
Copyright
Copyright © Materials Research Society 1996

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

[1] Hohenberg, P. and Kohn, W., Phys. Rev. B136, 864 (1964).Google Scholar
[2] Kohn, W. and Sham, L.J., Phys. Rev. A140, 1133 (1965).Google Scholar
[3] Yang, W., Phys. Rev. Lett. 66, 1438 (1991); S. Baroni and P. Giannozzi, Europhys. Lett. 17, 547 (1992); G. Galli and M. Parrinello, Phys. Rev. Lett. 69, 3547 (1992); F. Mauri, G. Galli, and R. Car, Phys. Rev. B 47, 9973 (1993); X.-P. Li, R.W. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10891 (1993); M.S. Dow, Phys. Rev. B 47, 10895 (1993); W. Kohn, Chem. Phys. Lett. 208, 167 (1993); P. Ordejón, D.A. Drabold, M.P. Grumbach, and R.M. Martin, Phys. Rev. B 48, 14646 (1993); J.R. Chelikowsky, N. Troullier, and Y. Saad, Phys. Rev. Lett. 72, 1240 (1994); S. Goedecker and L. Colombo, Phys. Rev. Lett. 73, 122 (1994); E.B. Stechel, A.R. Williams, and P.J. Feibelman, Phys. Rev. B 49, 10088 (1994); F. Mauri and G. Galli, Phys. Rev. B 50, 4316 (1994); S.-Y. Qiu, C.Z.Wang, K.M. Ho and C.T. Chan, J. Phys.: Condens. Matter 6, 9153 (1994); E. Hernkà;ndez and M.J. Gillan, Phys. Rev. B 51, 10157 (1995); M. Aoki, in Hume Rothery Award Symposium for Professor David Pettifor: Structure and Phase Stability, edited by G. M. Stocks, C.T. Liu, and P.E.A. Turchi (TMS, Warrendale, Pennsylvania), to be published.Google Scholar
[4] Nicholson, D.M.C., Stocks, G.M., Wang, Y., Shelton, W.A., Szotek, Z., and Ternmerman, W.M., Phys. Rev. B 50, 14686, (1994)Google Scholar
[5] Wang, Y., Stocks, G.M., Shelton, W.A., Nicholson, D.M.C., Szotek, Z., and Ternmerman, W.M., Phys. Rev. Letters 75, 2867, (1995)Google Scholar
[6] Korringa, J., Physica 13, 392 (1947).Google Scholar
[7] Kohn, W. and Rostoker, N., Phys. Rev. 94, 111 (1954).Google Scholar
[8] Antropov, V.P., Katsnelson, M.I., van Schilfgaarde, M., and Harmon, B.N. Phys. Rev. Letters 75, 729, (1995)Google Scholar
[9] Wang, Yang, Stocks, G. M., and Faulkner, J. S., Phys. Rev. B49, 5028 (1994).Google Scholar
[10] Faulkner, J. S. and Stocks, G. M., Phys. Rev. B21, 3222 (1980).Google Scholar
[11] Györffy, B. L. and Stott, M. J., in Band Structure Spectroscopy of Metals and Alloys, edited by Fabian, D. J. and Watson, L. M. (Academic, New York, 1973), p. 385.Google Scholar
[12] Harris, J., Phys. Rev. B 31, 1770 (1985).Google Scholar
[13] Foulkes, W.M.C. and Haydock, R., Phys. Rev. B 39, 12520 (1985).Google Scholar
[14] Gillan, M.J., J. Phys. (Condens. Matter) 1, 689 (1989).Google Scholar
[15] Walker, C.B. and Keating, D.T., Phys. Rev. 130, 1726 (1963).Google Scholar
[16] Reinhard, L., Schönfeld, B., Kostorz, G., and Biihrer, W., Phys. Rev. B41, 1727 (1990).Google Scholar
[17] Andersen, O.K., Solid State Communications 13, 133 (1973).Google Scholar
[18] Hultgren, R., Desai, P.D., Hawkins, D.T., Gleiser, M., and Kelley, K. K., Selected Values of Thermodynamics Properties of Binary Alloys, (American Society of Metals, Metals Park, Ohio, 1973), p. 816.Google Scholar
[19] Kowalski, M. and Spencer, P.J., J. Phase Equilibria 14, 432 (1993).Google Scholar
[20] Stocks, G.M., Temmerman, W.M., and Györfy, B.L., Phys. Rev. Letters 41, 339 (1978).Google Scholar
[21] Johnson, D.D. and Pinski, F.J., Phys. Rev. B 48, 11553 (1993).Google Scholar
[22] Faulkner, J.S., Wang, Yang, and Stocks, G.M., Phys. Rev. B, 52, 17106 (1995).Google Scholar
[23] Kubler, J., Snadratskii, L.M., and Uhl, M., J. Appl. Phys. 76, 6694 (1994).Google Scholar
[24] Lorenz, R. and Hafner, J., J. Mag. Mag. Mat. 139, 209 (1995).Google Scholar
[25] Kulikov, N.I. and Tugushev, V.V., Soy. Phys. Usp. 27, 954 (1984).Google Scholar
[26] Herpin, A., Meriel, P., and Villain, J., C. R. Acad. Sci. 249, 1334 (1959); J.M.D. Coey, Can. J. Phys. 65, 1210 (1987).Google Scholar
[27] Cowley, R.A., Cowlam, N., and Cussens, L.D., J. de Phy. (Colloque c8), 49, 1285 (1988)Google Scholar
[28] Cowley, R.A., Cowlam, N., Ivison, P.K., and Martinez, J., J. Mag. Mag. Mat. 104–107, 159 (1992).Google Scholar
[29] Hicks, T.J. and Moze, O., Phil. Mag. B 65, 1191 (1992).Google Scholar