Abstract
The basic features of orbital based linear scaling methods for electronic structure calculations and molecular dynamics simulations are discussed, and some applications of these approaches within a tight-binding formulation are briefly reviewed. In particular, two studies of clusters on surfaces are presented.
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References
For a review see, e.g., G. Galli, Current Opinion in Solid State and Material Science vol. 1 6, 864 (1996).
W. Yang, Phys. Rev. Lett. 66, 1438 (1991).
S. Baroni and P. Giannozzi, Europhys. Lett. 17, 547 (1991);
M. Aoki, Phys. Rev. Lett. 71, 3842 (1993).
G. Galli and M.Parrinello, Phys. Rev. Lett. 69, 3547 (1992).
W.-L. Wang and M. Teter, Phys. Rev. B 46, 12798 (1992).
F. Mauri, G. Galli, and R. Car, Phys. Rev. B 47, 9973 (1993);
F. Mauri, G. Galli, Phys. Rev. B 50, 4316 (1994).
X.-P. Li, R. Numes, and D. Vanderbilt, Phys. Rev. B 47, 10891 (1993);
M. S. Daw, Phys. Rev. B 47, 10895 (1993).
W. Kohn, Chem. Phys. Lett. 208, 167 (1993).
P. Ordejón, D. Drabold, M. Grunbach, and R. Martin, Phys. Rev. B 48, 14646 (1993) and Phys. Rev. B 51, 1456 (1995).
J. Kim, F. Mauri, G. Galli, Phys. Rev. B 52, 1640 (1995).
G. Galli and F. Mauri, Phys. Rev. Lett. 73, 3471 (1994).
P. Ordejón, D. A. Drabold, R. M. Martin and S. Ito, Phys. Rev. Let. 75, 1324 (1995);
S. Ito, P. Ordejon and R. M. Martin, Physical Review B 53, 2132–2140 (1996).
R. W. Nunes, J. Bennetto and D. Vanderbilt, Phys. Rev. Lett. 77, 1516–1519 (1996).
J. Kim, J. W. Wilkins, F. S. Khan and A. Canning (1996, submitted for publication).
A. Canning, G. Galli, F. Mauri, A. De Vita and R. Car, Comp. Phys. Comm. 94, 89 (1996).
A. Canning, G. Galli and j. Kim, submitted for publication.
S. Ito, P. Ordejón, R. M. Martin, Comp. Phys. Comm. 88, 173- (1995).
P. Ordejón, E. Artacho and J. M. Soler, Phys. Rev. B 53, R10441–R10444 (1996).
E. Hernandez, M.J. Gillan, Physical Review B 51, 10157–10160 (1995);
E. Hernandez, M.J. Gillan, and C.M. Goringe, Physical Review B 53, 7147–7157 (1996).
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© 1998 Springer-Verlag Berlin Heidelberg
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Galli, G., Canning, A., Mauri, F. (1998). Quantum Simulations Using Linear Scaling Methods: Clusters on Surfaces. In: Kumar, V., Sengupta, S., Raj, B. (eds) Frontiers in Materials Modelling and Design. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-80478-6_5
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DOI: https://doi.org/10.1007/978-3-642-80478-6_5
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