Abstract
Energy minimization is one of the simplest but most widely applied of modeling procedures; indeed, its applications have ranged from biomolecular systems to superconducting oxides. Moreover, minimization is often the first stage in any modeling procedure. In this section, we review the basic concepts and techniques, before providing a number of topical examples. We aim to show both the wide scope of the method as well as its extensive limitations.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
M.P. Tosi, Solid State Phys., 16, 1, 1964.
C.R.A. Catlow (ed.), Computer Modelling in Inorganic Crystallograpy, Academic Press, London, 1997.
W.M. Meier and H. Villiger, Z. Kristallogr, 128, 352, 1969.
S.M. Woodley, In: R.L. Johston (ed.), Structure and Bonding, vol. 110, Springer, Heidelberg, 2004.
G. Ooms, R.A. van Santen, C.J.J. den Ouden, R.A. Jackson, and C.R.A. Catlow, J. Phys. C: Condensed Matter, 92, 4462, 1988.
N.J. Henson, A.K. Cheetham, and J.D. Gale, Chem. Mater., 6, 1647, 1994.
C.R.A. Catlow and W.C. Mackrodt (eds.), “Computer simulation of solids,” Lecture Notes in Physics, vol. 166, Springer, Berlin, 1982.
W. Cochran, Crit. Rev. Solid Sci., 2, 1, 1971.
S.C. Parker and G.D. Price, In: C.R.A. Catlow (ed.), Advanced Solid State Chemistry, vol. 1, JAI Press, 1990.
M.J. Norgett and R. Fletcher, J. Phys. C: Condensed Matter, 3, L190, 1970.
Watson et al., In: C.R.A. Catlow (ed.), Computer Modelling in Inorganic Crystallog-raphy, Academic Press, London, p. 55, 1997.
J.D. Gale, J. Chem Soc. Faraday Trans., 93, 629, 1997.
P.W. Tasker, J. Phys. C: Condensed Matter., 12, 4977, 1979.
D.E. Parry, Surf. Sci., 49, 433, 1975.
P. Sherwood et al., J. Mol. Struct. — Theochem, 632, 1, 2003.
R.L. Johnston, Dalton Trans., 22, 4193, 2003.
C.R.A. Catlow (ed.), Modelling of Structure and Reactivity in Zeolites, Academic Press, London, 1992.
C.R.A. Catlow, B. Smit, and R.A. van Santen (eds.), Modelling Microporous Materi-sals, Elsevier, Amsterdam, 2004.
O. Delgado Friedrichs, A.W.M. Dress, D.H. Huson, J. Klinowski, and A.L. Mackay, Nature, 400, 644, 1999.
M.D. Foster, A. Simpler, R.G. Bell, O. Delgado Friedrichs, F.A. Almeida Paz, and J. Klinowski, Nature Mat., 3, 234, 2004.
P. Keblinski, D. Wolf, S.R. Phillpot, and H. Gleiter, Philos. Mag. A., 79, 2735, 1999.
D.M. Duffy, J.H. Harding, and A.M. Stoneham, Philos. Mag. A, 67, 865, 1993.
N.H. De Leeuw, S.C. Parker, C.R.A. Catlow, and G.D. Price, Am. Mineral, 85, 1143, 2000.
E. Spano, S. Hamad, and C.R.A. Catlow, J. Phys. Chem. B, 107, 10337, 2003.
E. Spano, S. Hamad, and C.R.A. Catlow, Chem. Commun., 864, 2004.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2005 Springer
About this chapter
Cite this chapter
Catlow, C.R.A. (2005). Energy Minimization Techniques in Materials Modeling. In: Yip, S. (eds) Handbook of Materials Modeling. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-3286-8_28
Download citation
DOI: https://doi.org/10.1007/978-1-4020-3286-8_28
Publisher Name: Springer, Dordrecht
Print ISBN: 978-1-4020-3287-5
Online ISBN: 978-1-4020-3286-8
eBook Packages: Physics and AstronomyPhysics and Astronomy (R0)