Abstract
In this article, developments in the primary ab initio quantum mechanics codes (CASTEP and DMol3) to solve critical problems in materials design and catalysis research are reviewed. A novel, general-purpose internal coordinate optimization scheme in DMol3 for periodic systems will be presented. Applications of this robust optimizer to a full range of solid-state systems will be discussed. Furthermore, the implementation of a transition state confirmation algorithm based on the nudged elastic band method to validate a transition state by connecting it to the proper reactant and product is explained.
Materials Studio is a registered trademark of Accelrys Inc.
This is a preview of subscription content, log in via an institution to check access.
Preview
Unable to display preview. Download preview PDF.
References
1. B.C. Gates. In: Catalytic Chemistry, (John Wiley & Sons 1992).
2. J. Andzelm, R.D. King-Smith, G. Fitzgerald: Chem. Phys. Lett. 335, 321 (2001).
3. K. Kudin, G.E. Scuseria, H.B. Schlegel: J.Chem.Phys. 114, 2919 (2001).
4. J. Baker, A. Kessi, B. Delley: J. Chem. Phys. 105, 192 (1996).
5. J. Andzelm, G.Fitzgerald, N.Govind, D. King-Smith: J. Chem. Phys., submitted (2003).
6. B. Delley,: J. Chem. Phys. 92, 508 (1990); J. Phys. Chem. 100, 6107 (1996).
7. E. B. Wilson, J.C. Decius and P.C. Cross. In: Molecular Vibrations, (McGraw-Hill, New York 1955).
8. V. Pallassana, M. Neurock, G. Coulston: J. Phys. Chem. 103, 8973 (1999).
9. Xu, Goodman, Langmuir 12, 1807 (1996).
10. N. Govind, M. Petersen, G. Fitzgerald, D. King-Smith, J. Andzelm: Computational Materials Science 28, 250 (2003)
11. T.A. Halgren, W.N. Lipscomb: Chem. Phys. Lett. 49, 225 (1977); S. Bell, J.S. Crighton: J. Chem. Phys. 80, 2464 (1984); S. Fischer, M. Karplus: Chem. Phys. Lett. 194, 252 (1992); J.E. Sinclair, R. Fletcher: J. Phys. C 7, 864 (1974).
12. N. Govind, J.W. Andzelm, K. Reindel, G. Fitzgerald: Int. J. Mol. Sci. 3, 423 (2002).
13. J. Andzelm, N. Govind, G. Fitzgerald, A. Maiti: Int. J. Quant. Chem. 91, 467 (2003).
14. A. Maiti, N. Govind, P. Kung, D. King-Smith, J. Miller: C. Zhang, G. Whitwell, J. Chem. Phys. 117, 8080 (2002).
15. M. Petersen: Comp. Mater. Sci (submitted for publication).
16. G. Henkelman, G. Johannesson, H. Jonsson: Progress in Theoretical Chemistry and Physics, ed. by S.D. Schwartz, (Kluwer Academic Publishers 2000).
17. K.N. Houk, R.J. Loncharich, J.F. Blake, W.L Jorgensen: J. Am. Chem. Soc. 111, 9172 (1989).
18. G.L. Kellog: J. Catal. 92, 167 (1985); G.L. Kellog: Surf. Sci. 171, 359 (1986).
19. J.P. Perdew, K. Burke, M. Ernzerhof: Phys. Rev. Lett. 77, 3865 (1996).
20. M.D. Segall, P.L.D. L indan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C. Payne: J. Phys.: Cond. Matt. 14, 2717 (2002).
21. F. Birch: J. Geophys. Res. 57, 227 (1952); F.D. Murnaghan: Proc. Natl. Acad. Sci. U.S.A. 30, 224 (1944).
22. C.E. Boman: Acta Chem. Scannd. 24, 116 (1970); K.R. Poeppelmeier, J.M. Newsam, J.M. Brown: J. Solid State Chem. 60, 68 (1985).
23. L.W. Finger and R.M. Hazen, J. Appl. Phys. 51, 5362 (1980).
24. G. Bayer and H.G. Wiedemann, Thermochimica Acta 15, 213 (1976).
Author information
Authors and Affiliations
Editor information
Rights and permissions
About this chapter
Cite this chapter
Grillo, M., Andzelm, J., Govind, N., Fitzgerald, G., Stark, K. 10. Computational Materials Science with Materials Studio\(^{\rlap{\LARGE\(\circ\)}\,\hskip.5pt\raise3pt\hbox{\tiny\rm R}}\,\): Applications in Catalysis. In: Hergert, W., Däne, M., Ernst, A. (eds) Computational Materials Science. Lecture Notes in Physics, vol 642. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-39915-5_10
Download citation
DOI: https://doi.org/10.1007/978-3-540-39915-5_10
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-21051-1
Online ISBN: 978-3-540-39915-5
eBook Packages: Springer Book Archive