Abstract
The use of tight-binding formalism to parametrize the electronic structures of crystals and molecules has been a subject of continuous interest since the pioneering work of Slater and Koster [1] half a century ago. In the last 15 years, tight-binding method has attracted even more attention due to the development of tight-binding total energy models that can provide interatomic forces for molecular dynamics simulations of materials [2–7]. The simplicity of the tight-binding description makes the method very promising for large scale electronic calculations and atomistic simulations [8, 9]. However, studies of complex systems require that the tight-binding parameters should be “transferable” [4], i.e., should be able to describe accurately the electronic structure and total energy of a material in different bonding configurations. Although tight-binding molecular dynamics has been successfully applied to a number of interesting systems such as carbon fullerenes and carbon nanotubes [10–12], the transferability of tight-binding potentials is still a major issue that hinders the wide spread application of the method to more materials of current interest.
Keywords
- Diagonal Matrix Element
- Screen Function
- Effective Coordination Number
- Electronic Entropy
- Global Structure Optimization
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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References
J.C. Slater and G.R Koster, Phys. Rev., 94, 1498, 1954.
C.Z. Wang, C.T. Chan, and K.M. Ho, Phys. Rev., B, 39, 8592, 1989.
F.S. Khan and J.Q. Broughton, Phys. Rev., B, 39, 3688, 1989.
L. Goodwin, A.J. Skinner, and D.G. Pettifor, Europhys. Lett., 9, 701, 1989.
C.Z. Wang, C.T. Chan, and K.M. Ho, Phys. Rev., B, 42, 11276, 1990.
J.L. Mercer, Jr. and M.Y. Chou, Phys. Rev., B, 47, 9366, 1993.
M.J. Mehl and D.A. Papaconstantopoulos, In: C.Y. Fong (ed.), Topic in Computa-tional Materials Science, World Scientific, Singapore, pp. 169–213, 1997.
C.Z. Wang, and K.M. Ho, In: I. Prigogine, and S.A. Rice (eds.), Advances in Chem. Phys., Vol. XCIII, John Wiley & Sons, New York, pp. 651–702, 1996.
L. Colombo, Annu. Rev. Comput. Phys., 147(IV), 1, 1996.
C.Z. Wang, B.L. Zhang, K.M. Ho, and X.Q. Wang, Int. J. Mod. Phys. B, 7, 4305, 1993.
C.Z. Wang, B.L. Zhang, and K.M. Ho, In: D.A. Jelski and T.R Geoge, (eds.), Com-putational Studies of New Materials, World Scientific, Singapore, pp.74–111, 1999.
C.Z. Wang and K.M. Ho, J. Comput. Theor. Nanosci., 1, 1, 2004.
P.O. Lowdin, J. Chem. Phys., 18, 365, 1950.
M.S. Tang, C.Z. Wang, C.T. Chan, and K.M. Ho, Phys. Rev., B, 53, 979, 1996.
C.Z. Wang, B.C. Pan, and K.M. Ho, J. Phys. Condens. Matter, 11, 2043, 1999.
W.C. Lu, C.Z. Wang, M.W. Schmidt, L. Bytautas, K.M. Ho, and K. Ruedenberg, J. Chem. Phys., 120, 2629, 2004.
W.C. Lu, C.Z. Wang, M.W. Schmidt, L. Bytautas, K.M. Ho, and K. Ruedenberg, J. Chem. Phys., 120, 2638, 2004.
W.C. Lu, C.Z. Wang, Z.L. Chan, K. Ruedenberg, and K.M. Ho, Phys. Rev. B, 70, 041101, 2004.
W.C. Lu, C.Z. Wang, K. Ruedenberg, and K.M. Ho, to be published.
C.H. Xu, C.Z. Wang, C.T. Chan, and K.M. Ho, J. Phys. Condens. Matter, 4, 6047, 1992.
W.A. Harrison, Electronic Structure and the Properties of Solids, Freeman, San Francisco, 1980.
D.J. Chadi, Phys. Rev. Lett., 41, 1062, 1978; Phys. Rev. B, 29, 785, 1984.
S. Sawada, Vacuum, 41, 612, 1990.
M. Kohyama, J. Phys. Condens. Matter, 3, 2193, 1991.
J.L. Mercer, Jr. and M.Y. Chou, Phys. Rev. B, 49, 8506, 1994.
R.E. Cohen, M.J. Mehl, and D.A. Papaconstantopoulos, Phys. Rev. B, 50, 14694, 1994.
Q.M. Li and R. Biswas, Phys. Rev. B, 50, 18090, 1994.
O. Madelung, M. Schulz, and H. Weiss (eds.), Semiconductors: Physics of Group TV Elements and III-V Compounds, Landolt-Börnstein New Series III/17a, Springer-Verlag, New York 1982; O. Madelung and M. Schulz, (eds.), Semiconductors: Intrinsic Properties of Group TV Elements and III-V, II-VI and I-VII Compounds, Landolt-Börnstein New Series III/22a, Springer-Verlag, New York, 1987.
M.S. Dresselhaus and G. Dresselhaus, In: M. Cardona and G. Guntherodt (eds.), Light Scattering in Solids III, Springer, Berlin, pp. 8, 1982.
For a review, see J. Robertson, Adv. Phys. 35, 317, (1986), and R. Clausing et al. (eds.), Diamond and Diamond-like Films and Coatings, NATO Advanced Study Institutes Ser. B, 266, 331, Plenum, New York, 1991.
D.R. McKenzie, D. Muller, and B.A. Pailthorpe, Phys. Rev. Lett., 67, 773, 1991.
P.H. Gaskell, A. Saeed, P. Chieux, and D.R. McKenzie, Phys. Rev. Lett., 67, 1286, 1991.
C.Z. Wang and K.M. Ho, Phys. Rev. Lett., 71, 1184, 1993.
N.A. Marks, D.R. McKenzie, B.A. Pailthorpe, M. Bernasconi, and M. Parrinello, Phys. Rev. Lett., 76, 768, 1996.
C.Z. Wang and K.M. Ho, “Structural trends in amorphous carbon,” In: M.P. Siegal et al. (eds.), MRS Symposium Proceedings, 498, MRS, 1998.
I. Kwon, R. Biswas, C.Z. Wang, K.M. Ho, and CM. Soukoulis, Phys. Rev. B, 49, 7242, 1994.
J.R. Morris, Z.Y. Lu, D.M. Ring, J.B. Xiang, K.M. Ho, C.Z. Wang, and C.L. Fu, Phys. Rev. B, 58, 11241, 1998.
J. Tersoff, Phys. Rev. B, 38, 9902, 1988.
T.J. Lenosky, B. Sadigh, E. Alonso, V.V. Bulatov, T. Diaz de la Rubia, J. Kim, A.F. Voter, and J.D. Kress, Modell. Simul. Matter Sci. Eng., 8, 825, 2000.
J.R. Chelikowsky, J.C. Phillips, M. Kamal, and M. Strauss, Phys. Rev. Lett., 62, 292, 1989.
J.R. Chelikowsky, K.M. Glassford, and J. C. Phillips, Phys. Rev. B, 44, 1538, 1991.
U. Rothlisberger, W. Andreoni, and P. Giannozzi, J. Chem. Phys., 96, 1248, 1992.
J.C. Phillips, Phys. Rev. B, 47, 14132, 1993.
J.C. Grossman and L. Mitas, Phys. Rev. Lett., 74, 1323, 1995.
Y.F. Li, C.Z. Wang, and K.M. Ho, unpublished.
J.C. Grossman and L. Mitas, Phys. Rev. B, 52, 16735, 1995.
M.F. Jarrold, J.E. Bower, and K.M. Creegan, J. Chem. Phys., 90, 3615, 1989.
U. Ray and M.F. Jarrold, J. Chem. Phys., 94, 2631, 1991.
M.F. Jarrold and E.C. Honea, J. Am. Chem. Soc., 114, 459, 1992.
K.M. Ho, A. Shvartsburg, B.C. Pan, Z.Y. Lu, C.Z. Wang, J. Wacker, J.L. Fye, and M.F. Jarrold, “Structures of Medium-Sized Silicon Clusters,” Nature, 392, 582, 1998.
B. Liu, Ph.D thesis, Iowa State University 2001.
H. Haas, C.Z. Wang, M. Fahnle, C. Elsasser, and K.M. Ho, Phys. Rev. B, 57, 1461, 1998.
H. Haas, C.Z. Wang, M. Fahnle, C. Elsasser, and K.M. Ho, “Environment-dependent tight-binding model for molybdenum,” In: P.E.A. Turchi et al. (eds.), MRS Symposium Proceedings, 491, MRS, pp. 327, 1998.
Y Waseda, K. Hirata, and M. Ohtani, High Temp. High Press., 7, 221, 1975.
F.H. Featherston and J.R. Neighbours, Phys. Rev., 130, 1324, 1963.
R. Ziegler and H.-E. Schaefer, Matter Sci. Forum, 15–18, 145, 1987.
B.M. Powell, P. Martel, and A.D.B. Woods, Can. J. Phys., 55, 1601, 1977.
H. Haas, C.Z. Wang, K.M. Ho, M. Fahnle, and C. Elsasser, Surf. Sci. Lett., 457, L397, 2000.
Ju Li, C.Z. Wang, J.-P. Chang, W. Cai, V. Bulatov, K.M. Ho, and S. Yip, Phys. Rev. B, 70, 104113, 2004.
J.H. Holland, Adaptation in Natural and Artificial Systems, The University of Michigan Press, Ann Arbor, 1975.
D. Deaven and K.M. Ho, Phys. Rev. Lett., 75, 288, 1995.
D.M. Deaven, N. Tit, J.R. Morris, and K.M. Ho, Chem. Phys. Lett., 256, 195, 1996.
C.Z. Wang, C.H. Xu, C.T. Chan, and K.M. Ho, J. Phys. Chem., 96, 7603, 1992.
J.R. Chelikowsky, Phys. Rev. Lett., 67, 2970, 1991.
B. Liu, Z.Y. Lu, B. Pan, C.Z. Wang, K.M. Ho, A.A. Shvartsburg, and M.F. Jarrold, J. Chem. Phys., 109, 9401, 1998.
A.A. Shvartsburg, M.F. Jarrold, B. Liu, Z.Y. Lu, C.Z. Wang, and K.M. Ho, Phys. Rev. Lett., 81, 4616, 1998.
Mingsheng Tang, Wencai Lu, C.Z. Wang, and K.M. Ho, Chem. Phys. Lett., 377, 413, 2003.
Mingsheng Tang, C.Z. Wang, W.C. Lu, and K.M. Ho, Phys. Rev. B, (submitted).
F.C. Chuang, B. Liu, C.Z. Wang, T.L. Chan, and K.M. Ho, Phys. Rev. B, (submitted).
M. Pederson and K. Jackson, Phys. Rev. B, 43, 7312, 1991.
R.M. Wentzcovitch, J.L. Martin, and P.B. Allen, Phys. Rev. B, 45, 11372, 1992.
N.D. Mermin, Phys. Rev., 137, A1441, 1965.
B.L. Zhang, C.Z. Wang, C.T. Chan, and K.M. Ho, Phys. Rev. B, 48, 11381, 1993.
C.Z. Wang, K.M. Ho, M. Shirk, and P. Molian, Phys. Rev. Lett., 85, 4092, 2000.
R.S. Lewis, E. Anders, and B.T. Draine, Nature (London), 339, 117, 1989.
N.R. Greiner, D.S. Phillios, J.D. Johnson, and F. Volk, Nature (London), 333, 440, 1988.
Y.K. Chang, H.H. Hsieh, W.R Pong, M.H. Tsai, RZ. Chien, P.K. Tseng, L.C. Chen, T.Y. Wang, K.H. Chen, and D.M. Bhusari, Phys. Rev. Lett., 82, 5377, 1999.
J.Y. Raty, G. Galli, C. Bostedt, T.W. Van Buuren, and L.J. Terminello, Phys. Rev. Lett., 90, 037401, 2003.
S. Tomita, M. Fujii, and S. Hayashi, Phys. Rev B, 66, 245424, 2002.
S. Tomita, M. Fujii, S. Hayashi, and K. Yamamoto, Chem. Phys. Lett., 305, 225, 1999.
V.L. Kuznetsov, A.L. Chuvilin, Y.V. Butenko, I.Y Mal’kov, and V.M. Titov, Chem. Phys. Lett., 222, 343, 1994.
G.D. Lee, C.Z. Wang, J. Yu, E. Yoon, and K.M. Ho, Phys. Rev. Lett., 91, 265701, 2003.
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Wang, C.Z., Ho, K.M. (2005). Environment-Dependent Tight-Binding Potential Models. In: Yip, S. (eds) Handbook of Materials Modeling. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-3286-8_16
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