Hostname: page-component-77c89778f8-fv566 Total loading time: 0 Render date: 2024-07-21T14:13:50.088Z Has data issue: false hasContentIssue false
  • English
  • Français

Energy Landscapes: An Overview

Published online by Cambridge University Press:  17 March 2011

David J. Wales
David J. Wales*
Affiliation:
University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, UK
Get access

Abstract

The goal of energy landscape theory is to relate observable thermodynamic and dynamic properties to features of the underlying potential energy surface. Here we illustrate the approach with reference to the annealing of C60 and indicate how it may be used to design improved global optimisation algorithms.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 700: Symposium S – Combinatorial and Artificial Intelligence Methods in Materials Science , 2001 , S8.5
Copyright
Copyright © Materials Research Society 2002

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

[1] Born, M. and Openheimer, J. R., Ann. Physik 84, 457 (1927).Google Scholar
[2] Kroto, H. W., Heath, J. R., O'Brien, S. C., Curl, R. F., and Smalley, R. E., Nature 318, 162 (1985).Google Scholar
[3] Anfinsen, C. B., in New perspectives in biology, edited by Sela, M. (Elsevier, Amsterdam, 1964), pp. 42–50.Google Scholar
[4] Levinthal, C., in Mössbauer spectroscopy in biological systems, proceedings of a meeting held at Allerton House, Monticello, Illinois, edited by DeBrunner, P., Tsibris, J., and Munck, E. (University of Illinois Press, Urbana, 1969), p. 22.Google Scholar
[5] Bryngelson, J. D., Onuchic, J. N., Socci, N. D., and Wolynes, P. G., Proteins: Struct., Func. and Gen. 21, 167 (1995).Google Scholar
[6] Zwabzug, R., Szabo, A., and Bagchi, B., Proc. Natl. Acad. Sci. USA 89, 20 (1992).Google Scholar
[7] Zwabzug, R., Proc. Natl. Acad. Sci. USA 92, 9801 (1995).Google Scholar
[8] Leopold, P. E., Montal, M., and Onuchic, J. N., Proc. Natl. Acad. Sci. USA 89, 8271 (1992).Google Scholar
[9] Frauenfelder, H., Sligar, S. G., and Wolynes, P.G., Science 254, 1598 (1991).Google Scholar
[10] Wolynes, P.G., Onuchic, J.N., and Thirumalai, D., Science 267, 1619 (1995).Google Scholar
[11] Socci, N. D., Onuchic, J. N., and Wolynes, P. G., PROTEINS: Struct., Func., and Gen 32, 136 (1998).Google Scholar
[12] Lazaridis, T. and Karplus, M., Science 278, 1928 (1997).Google Scholar
[13] Karplus, M., Folding and Design 2, 569 (1997).Google Scholar
[14] Dobson, C. M., Sali, A., and Karplus, M., Angew. Chem. Int. Ed. 37, 868 (1998).Google Scholar
[15] Friedrich, B., Herman, Z., Zahradnik, R., and Havlas, Z., Adv. Quant. Chem. 19, 257 (1988).Google Scholar
[16] Banerjee, A. and Adams, N. P., Int. J. Quant. Chem. 43, 855 (1992).Google Scholar
[17] Wales, D. J., J. Chem. Phys. 113, 3926 (2000).Google Scholar
[18] Goldstein, M., J. Chem. Phys. 51, 3728 (1969).Google Scholar
[19] Stillinger, F. H., Science 267, 1935 (1995).Google Scholar
[20] Debenedetti, P. G. and Stillinger, F. H., Nature 410, 259 (2001).Google Scholar
[21] Sastry, S., Debenedetti, P. G. and Stillinger, F. H., Nature 393, 554 (1998).Google Scholar
[22] Sastry, S., Nature 409, 164 (2001).Google Scholar
[23] Kob, W., Sciortino, F., and Tartaglia, P., Europhys. Lett 49, 590 (2000).Google Scholar
[24] Sciortino, F., and Tartaglia, P., Phys. Rev. Lett. 86, 107 (2001).Google Scholar
[25] Stillinger, F. H. and Weber, T. A., Phys. Rev. A 25, 978 (1982).Google Scholar
[26] Stillinger, F. H. and Weber, T. A., Phys. Rev. A 28, 2408 (1983).Google Scholar
[27] Stillinger, F. H. and Weber, T. A., Science 225, 983 (1984).Google Scholar
[28] Angell, C. A., J. Non-Cryst. Solids 131–133, 13 (1991).Google Scholar
[29] Angell, C. A., Science 267, 1924 (1995).Google Scholar
[30] Wales, D. J. and Doye, J.P.K., Phys. Rev. B 63, 214204 (2001).Google Scholar
[31] Wales, D. J. and Doye, J.P.K., Miller, M. A., Mortenson, P. N., and Walsh, T. R., Adv. Chem. Phys. 115, 1 (2000).Google Scholar
[32] Wales, D. J., in Atomic Clusters and Nanoparticles, edited by Guet, C. (North-Holland, Amsterdam, 2001), in PressGoogle Scholar
[33] Crippen, G. M. and Scheraga, H. A., Archives of Biochemistry and Biophysics 144, 462 (1971).Google Scholar
[34] Pancír, J., Coll. Czech. Chem. Comm. 40, 1112 (1974).Google Scholar
[35] Hilderbrandt, R. L.. Computers and Chemistry 1, 179 (1977).Google Scholar
[36] Cerjan, C. J. and Miller, W. H., J. Chem. Phys. 75, 2800 (1981).Google Scholar
[37] Wales, D. J. and Uppebrink, J., Phys. Rev. B 50, 12342 (1994).Google Scholar
[38] Munro, L. J. and Wales, D. J., Phys. Rev. B 59, 3969 (1999).Google Scholar
[39] Kumeda, Y., Wales, D.J., and Munro, L.J., Chem. Phys. Lett. 341, 185 (2001).Google Scholar
[40] McGinty, D. J., J. Chem. Phys. 55, 580 (1971).Google Scholar
[41] Burton, J. J., J. Chem. Phys. 56, 3133 (1979).Google Scholar
[42] Hoare, M. R., Adv. Chem. Phys. 40, 49 (1979).Google Scholar
[43] Franke, G., Hilf, E. R., and Borrmann, P., J. Chem. Phys. 98, 3469 (1993).Google Scholar
[44] Wales, D. J., Mol. Phys. 40, 49 (1979).Google Scholar
[45] Kampen, N. G. van, Stochastic Processes in Physics and Chemistry (North-Holland, Amsterdam, 1981).Google Scholar
[46] Kunz, R. E., Dynamics of First-Order Phase Transitions (Deutsch, Thun, 1995).Google Scholar
[47] Berry, R. S. and Breitengraser-Kunz, R., Phys. Rev. Lett. 74, 3951 (1995).Google Scholar
[48] Kunz, R. E. and Berry, R. S., J.Chem. Phys. 103, 1904 (1995).Google Scholar
[49] Kunz, B., Berry, R. S., and Astakhova, T., Surf. Rev. Lett. 3, 307 (1996).Google Scholar
[50] Kunz, R. E., Blaudeck, P., Hoffmann, K. H., and Berry, R. S., J. Chem. Phys. 108, 2576 (1998).Google Scholar
[51] Gilbert, R. G. and Smith, S. C., Theory of Unimolecular and Recombination Reactions (Blackwell, Oxford, 1990).Google Scholar
[52] Ball, K. D., Berry, R. S., Kunz, R. E., Li, F.-Y., Proykova, A., and Wales, D.J., Science 271, 963 (1996).Google Scholar
[53] Becker, O. M. and Karplus, M., J. Chem. Phys. 106, 1495 (1997).Google Scholar
[54] Czerminski, R. and Elber, R., J. Chem. Phys. 92, 5580 (1990).Google Scholar
[55] Levy, Y. and Becker, O.M., Phys. Rev. Lett. 81, 1126 (1998).Google Scholar
[56] Wales, D. J., Miller, M. A., and Walsh, T. R., Nature 394, 758 (1998).Google Scholar
[57] Frauenfelder, H. and Leeson, D. T., Nature Stuctural Biology 5, 757 (1998).Google Scholar
[58] Palmer, R. G., Stein, D. L., Abrahams, E., and Anderson, P. W., Phys. Rev. Lett. 53, 958 (1984).Google Scholar
[59] Huberman, B.A. and Kerszberg, M., J. Phys. A: Math. Gen 18, L331 (1985).Google Scholar
[60] W. Krätschmer, Lamb, L.D., Fostiropoulos, K., and Huffman, D. R., Nature 347, 354 (1990).Google Scholar
[61] Meijer, G. and Bethune, D. S., J. Chem. Phys. 93, 7800 (1990).Google Scholar
[62] Jeath, J. R., O'Brien, S. C., Zhang, Q., Liu, Y. K., Cir, R. F.;. type="authors">Kroto, H. W., Tillel, F. K., and Smalley, R. E., J. Am. Chem. Soc. 107, 7779 (1985).Kroto,+H.+W.,+Tillel,+F.+K.,+and+Smalley,+R.+E.,+J.+Am.+Chem.+Soc.+107,+7779+(1985).>Google Scholar
[63] Liu, X., Klein, D. J., Seitz, W. A., and Schmalz, T. G., J. Comp. Chem. 12, 1265 (1991).Google Scholar
[64] Manolopoulos, D. E., May, J.C., and Down, S. E., Chem. Phys. Lett. 181, 105 (1991).Google Scholar
[65] Walsh, T. R. and Wales, D. J., J. Chem. Phys. 109, 6691 (1998).Google Scholar
[66] Stone, A. J. and Wales, D. J. Chem. Phys. Lett. 128, 501 (1986).Google Scholar
[67] Stone, A. J. and Bulirsch, R., Introduction to Numerical Analysis (Springer-Verlag, New York, 1980).Google Scholar
[68] Doye, J.P.K. and Wales, D.J., J. Chem. Phys. 105, 8428 (1996).Google Scholar
[69] Wales, D. J., Science 271, 925 (1996).Google Scholar
[70] Doye, J.P.K. and Wales, D.J., Phys. Rev. Lett. 80, 1357 (1998).Google Scholar
[71] Li, Z. and Scheraga, H. A., Proc. Natl. Acad. Sci. USA 84, 6611 (1987).Google Scholar
[72] Li, Z. and Scheraga, H. A., J. Mol. Structure 179, 333 (1988).Google Scholar
[73] Wales, D.J. and Doye, J.P.K., J. Phys. Chem. A 101, 5111 (1997).Google Scholar
[74] Middleton, T. F., Hernandez-Rojas, J., Mortenson, P.N., and Wales, D. J., Phys. Rev. B 64, 184201 (2001).Google Scholar
[75] A simple basin-hopping fortran program may be downloaded from URL http://brian.ch.cam.ac.uk/software.html.Google Scholar
[76] Wales, D. J. and Scgeraga, H. A., Science 285, 1368 (1999).Google Scholar
[77] Turner, G. W., Tedesco, E., Harris, E. D. M., Johnston, R. L., and Kariuki, B. M., Chem. Phys. Lett. 321, 183 (2000).Google Scholar
[78] White, R. P. and Mayne, H. R., Chem. Phys. Lett. 289, 463 (1998).Google Scholar
[79] Doye, J.P.K., Wales, D. J., and Miller, M. A., J. Chem. Phys. 109, 8143 (1998).Google Scholar
[80] Wales, D. J., Science 293, 2067 (2001).Google Scholar