Abstract
During the past 15 years it has become possible to perform quantum-mechanical calculations of many properties of simple materials with good accuracy using as input merely the positions of the atoms and the atomic numbers and masses. In particular, low-temperature structural properties of pure crystals and their surfaces have been obtained with astonishing accuracy through calculation of the total energy as a function of the atomic positions. Also, the Fermi surfaces of metals, the magnitude and order of magnetic moments in transition metals and many of their alloys, as well as important aspects of the electronic and atomic structures of impurities in metals and semiconductors have been accurately reproduced.1,2,3
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References
M.L. Cohen in: “Highlights of Condensed-Matter Theory”, edited by F. Bassani, F. Fumi, and M.P. Tosi (North Holland, NY 1985).
O.K. Andersen, O. Jepsen, and D. Glötzel in: “Highlights of Condensed-Matter Theory”, edited by F. Bassani, F. Fumi, and M.P. Tosi (North Holland, NY 1985). O.K. Andersen, O. Jepsen, and M. Sob in: “Electronic Band Structure and Its Applications”, ed. M. Yussouff (Springer Lecture Notes, 1987).
M. Schlüter in: “Highlights of Condensed-Matter Theory”, edited by F. Bassani, F. Fumi, and M.P. Tosi (North Holland, NY 1985).
P. Hohenberg and W. Kohn, Phys. Rev. B 136:864 (1964); W. Kohn and L.J. Sham. Phys. Rev. A 140:1133 (1965).
W. Kohn in: “Highlights of Condensed-Matter Theory”, edited by F. Bassani, F. Fumi, and M.P. Tosi (North Holland, NY 1985).
E. Fermi, Nuovo Cimento, 11:157 (1934).
D.C. Allan and M.P. Teter, Phys. Rev. Lett. 59:1136 (1987).
J.C. Slater, Phys. Rev. 51:151 (1937).
O.K. Andersen, Phys. Rev. B 12:3060 (1975); H.L. Skriver in “The LMTO Method” (Springer, NY 1984).
A.R. Williams, J. Kübler and C.D. Gelatt, Phys. Rev. B 19:6094 (1979).
D. Sokolovski, O.K. Andersen and M. Methfessel, to be published.
See for instance, S. Bose, S.S. Jaswal, O.K. Andersen, and J. Hafner, Phys. Rev. B 37:9955 (1988).
J. Kudrnovsky, V. Drchal, and J. Masek, Phys. Rev. B 35:2487 (1987).
E. Wimmer, H. Krakauer, M. Weinert, and A.J. Freeman, Phys. Rev. B, 24:864 (1981); L.F. Mattheiss and D.R. Hamann, Phys. Rev. B, 32:823 (1986).
R.E. Cohen, W.E. Pickett, H. Krakauer, and L.L. Boyer, Physica C 153–155:202 (1988) and Phys. Rev. Lett. (1989) to be published.
R. Biswas and D.R. Hamann, Phys. Rev. Lett. 55:2001 (1985).
M.T. Yin and M.L. Cohen, Phys. Rev. B 25:7403 (1982); Phys. Rev. B 26:3259 (1982).
W.A. Harrison, “Electronic Structure” (Freemann, San Francisco, 1980).
See articles by D.J. Chadi, by D.G. Pettifor, by M. Foulkes, and by A.T. Paxton, in these Proceedings.
A.T. Paxton and A.P. Sutton, J. Phys. C, 21:L481 (1988).
R. Car and M. Parinello, Phys. Rev. Lett. 55:2471 (1985).
R. Car and M. Parinello in: “Proceedings of the 18th International Conference on the Physics of Semiconductors, Stockholm 1986”, edited by O. Engström (World Scientific, Singapore, 1987) Vol. 2, 1165.
M.C. Payne, P.D. Bristowe, and J.D. Joannopoulos, Phys. Rev. B 58:1348 (1987).
M. Needels, M.C. Payne, and J.D. Joannopoulos, Phys. Rev. Lett. 58:1765 (1987).
P. Ballone, W. Andreoni, R. Car, and M. Parinello, Phys. Rev. Lett. 60:271 (1988).
D. Hohl, R.O. Jones, R. Car, and M. Parinello, Chem. Phys. Lett. (1988).
M. Methfessel, C.O. Rodriguez, and O.K. Andersen, to be published.
C.O. Rodriguez, M. Methfessel, P. Blöchl, and O.K. Andersen, to be published.
C.O. Rodriguez, M. Methfessel, and O.K. Andersen, to be published.
M. Methfessel and O.K. Andersen, to be published.
H.M. Polatoglou and M. Methfessel, Phys. Rev. B 37:10403 (1988) and to be published.
J. Harris, Phys. Rev. B 31:1770 (1985); and M. Foulkes, PhD Thesis, Cambridge University, 1987 (unpublished).
M. Methfessel, Phys. Rev. B 38:1537 (1987); M. Methfessel and M. van Schilfgaarde, to be published.
O.K. Andersen, to be published.
K.H. Weyrich, Phys. Rev. B 37:10269 (1988).
P. Blöchl, PhD Thesis, Stuttgart University, 1988 (unpublished), and P. Blöchl and O.K. Andersen, to be published.
S.J. Duclos, Y.K. Vohra, and A. Ruoff, Phys. Rev. Lett. 58:775 (1987) and references therein.
A.K. McMahan and J.A. Moriarty, Phys. Rev. B 27:3235 (1983); A.K. McMahan, Phys. Rev. B 30:5835 (1984).
M. Springborg and O.K. Andersen, J. Chem. Phys. 87:7125 (1987).
O.K. Andersen, Z. Pawlowska, and O. Jepsen, Phys. Rev. B 34:5253 (1986).
O.H. Nielsen and R.M. Martin, Phys. Rev. B 32:3792 (1985).
P. Pulay, in: “Modern Theoretical Chemistry” (Plenum, NY, 1977), Vol. 4, p. 153.
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Andersen, O.K., Methfessel, M., Rodriguez, C.O., Blöchl, P., Polatoglou, H.M. (1989). Total Energy and Force Calculations with the LMTO Method. In: Vitek, V., Srolovitz, D.J. (eds) Atomistic Simulation of Materials. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-5703-2_1
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