Abstract
We review recent progress in the first-principles treatment of condensed matter, with particular attention to the work of the UKCP consortium on the Cray T3D at EPCC. It is shown that HPC facilities are allowing first-principles methods to be innovatively applied in a great variety of fields, including surface science, catalytic chemistry, materials science and the earth sciences. We describe examples of UKCP work on molecular processes on metal and oxide surfaces, nanoindentation, acid-base reactions in zeolites, complex defects in oxides and semiconductors, liquid iron under Earth’s core conditions, and liquid crystals. Recent progress in the development of linearscaling first-principles techniques is also outlined. The vital role of HPC for future progress is stressed.
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References
M.C. Payne, MR Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Rev. Mod. Phys., 64:1045 (1992).
M.J. Gillan, Contemp. Phys., 38:115 (1997).
L.J. Clarke, I. Štich and M.C. Payne, Comput. Phys. Commun., 72:14 (1992).
J.A. White, D.M. Bird, M.C. Payne and I. Štich, Phys. Rev. Lett., 73:1404 (1994).
M. Kay, G.R. Darling, S. Holloway, J.A. White and D.M. Bird, Chem. Phys. Lett., 245:311 (1995).
J.A. White, D.M. Bird and M.C. Payne, Phys. Rev. B, 53:1667 (1996).
P.A. Gravil, J.A. White and D.M. Bird, Surf. Sci., 352–354 (1996).
P.A. Gravil, D.M. Bird and J.A, White, Phys. Rev. Lett., 77:3933 (1996).
D.M. Bird and RA. Gravil, Surf. Sci., 377-9:555 (1997).
A. Alavi, R Hu, T. Deutsch, P.L. Silvistrelli and J. Hutter, Phys. Rev. Lett., submitted.
L.N. Kantorovich, J.M. Holender and M.J. Gillan, Surf. Sci., 343:221 (1995).
L.N. Kantorovich, M.J. Gillan and J.A. White, J. Chem. Soc. Faraday Trans., 92:2075 (1996).
L.N. Kantorovich and M.J. Gillan, Surf. Sci., 374:373 (1997).
L.N. Kantorovich and M.J. Gillan, Surf. Sci., 376:169 (1997).
P.J.D. Lindan, N.M. Harrison, J.M. Holender, M.J. Gillan and M.C. Payne, Surf. Sci., 364:431 (1996).
P.J.D. Lindan, N.M. Harrison, J.M. Holender and M.J. Gillan, Chem. Phys. Lett., 261:246 (1996).
P.J.D. Lindan, N.M. Harrison, J.A. White and M.J. Gillan, Phys. Rev. B, 55:15919 (1997).
P.J.D. Lindan, N.M. Harrison and M.J. Gillan, Phys. Rev. Lett., 80:762 (1998).
R. Perez, M.C. Payne and A.D. Simpson, Phys. Rev. Lett., 75:4748 (1995).
R. Perez, M.C. Payne, I. Štich and K. Terakura, Phys. Rev. Lett., 78:678 (1997).
R. Shah, M.C. Payne, M.-H. Lee and J.D. Gale, Science, 271:1395 (1996).
R. Shah, J.D. Gale and M.C. Payne, J. Phys. Chem., 100:11688 (1996).
R. Shah, J.D. Gale and M.C. Payne, Int. J. Quantum Chem., 61:393 (1997).
R. Shah, J.D. Gale and M.C. Payne, Chem. Comm., 1:131 (1997).
R. Shah, J.D. Gale and M.C. Payne, Phase Trans., 61:67 (1997).
R. Shah, J.D. Gale and M.C. Payne, J. Phys. Chem. B, 101:4787 (1997).
I. Dawson, RD. Bristowe, M.-H. Lee, M.C. Payne, M.D. Segall and J.A. White, Phys. Rev. B, 54:13727 (1996).
I. Dawson, P.D. Bristowe, M.C. Payne and M.-H. Lee, Mat. Res. Soc. Proc, 408:271 (1996).
I. Dawson, P.D. Bristowe, J.A. White and M.C. Payne, Mat Res. Soc. Proc, 409:453 (1997).
I. Štich, R. Car and M. Parrinello, Phys. Rev. Lett., 63:2240 (1989).
J.M. Holender, M.J. Gillan, M.C. Payne and A.D. Simpson, Phys. Rev. B, 52:967 (1995).
F. Kirchhoff, J.M. Holender and M.J. Gillan, Europhys. Lett., 33:605 (1996).
F. Kirchhoff, J.M. Holender and M.J. Gillan, Phys. Rev. B, 54:190 (1996).
L. Vočadlo, G. de Wijs, G. Kresse, M.J. Gillan and G.D. Price, Faraday Disc., 106:205 (1997).
G.A. de Wijs, G. Kresse, L. Vocadlo, D. Dobson, D. Alfe, M J. Gillan and G.D. Price, Nature, in press.
S.J. Clark, C.J. Adam, J.A. White, G.J. Ackland and J. Crain, Liquid Crystals, 22:469 (1997).
C.J. Adam, S.J. Clark, G.J. Ackland and J. Crain, Phys. Rev. E, 55:5641 (1997).
E. Hernández, M.J. Gillan and C.M. Goringe, Phys. Rev. B, 53:7147 (1996).
CM. Goringe, E. Hernandez, CM. Goringe and I.J. Bush, Comput. Phys. Commun., 102:1 (1997).
M.J. Gillan, D. Bowler, C. Goringe and E. Hernandez, Proc. Symposium on Complex Liquids, Nagoya, 1997, T. Fujiwara et al.eds., in press.
B.J. Jesson, M. Foley and P.A. Madden, Phys. Rev. B, 55:4941 (1997).
S. Watson, B.J. Jesson, E.A. Carter and P.A. Madden, Europhys. Lett., accepted.
A. De Vita, I. Štich, M.J. Gillan, M.C. Payne and L.J. Clarke, Phys. Rev. Lett. 71:1276 (1993).
K. Laasonen, M. Sprik, M. Parrinello and R. Car, J. Chem. Phys., 99:9080 (1993).
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Ackland, G. et al. (1999). New Vistas for First-Principles Simulation. In: Allan, R.J., Guest, M.F., Simpson, A.D., Henty, D.S., Nicole, D.A. (eds) High-Performance Computing. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-4873-7_15
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