Abstract
The purpose of this paper is to illustrate the application of first principles methods using pseudopotentials, density functional theory and plane wave basis sets, to calculate physical properties of large-scale organic molecules. It has been recently demonstrated that these techniques, which have been adapted from electronic structure calculations on periodic solids, can predict successfully molecular properties of molecules such as intra-molecular potentials and molecular dipoles. Until now, unfavourable system size scaling has precluded the application of conventional computational methods to largescale molecules.
This is a preview of subscription content, log in via an institution to check access.
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
J.W. Emsley, G.De Luca, G. Celebre and M. Longen. Liq. Cryst.20:569 (1996).
J.W. Emsley, M.I.C. Furby and G. Deluca, Liq. Cryst.21:877 (1996).
A. Almenningen, O. Bastiansen, L. Fernholt, B.N. Cyvin, S.J. Cyvin and S. Smadal, J. Mol. Struct.128:59 (1985).
H.C. Hsueh, H. Vass, F.N. Pu, S.J. Clark, C.K. Poon and J. Crain, Europhys. Lett 38:107 (1997).
W. Kohn and L.J. Sham, Phys. Rev. 140:A1133 (1965).
J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh and C. Fiolhais, Phys. Rev. B 46:6671(1992).
L.J. Clarke, I. Stich and M.C. Payne, Comput. Phys. Commun. 72:14 (1992).
J.A. White, and D.M. Bird, Phys. Rev. B 50:4954 (1994).
L. Kleinman and D.M. Bylander, Phys. Rev. Lett.48:1425 (1982).
C.J. Adam, S.J. Clark, G.J. Ackland, and J. Crain Phys. Rev. E, 55:5641 (1997).
J.S. Lin, A. Qteish, M.C. Payne and V. Heine, Phys. Rev. B 47:4174 (1993).
S.J. Clark, C.J. Adam, D.J. Cleaver and J. Crain. Liq. Cryst..22:A77 (1997).
L. Goodman, A.G. Ozkabak and S.N. Thaker, J. Phys. Chem.95:9044 (1991).
J.C. Decius and R.M. Hexter, Molecular Vibrations in Crystals McGraw-Hill, Inc., USA (1997).
S.J. Clark, C.J. Adam, G.J. Ackland, J. White and J. Crain, Liq. Cryst.22:469 (1997).
H. Guo and M. Karplus, J. Chem. Phys.89:4235 (1988).
L. Goodman, A.G. Ozkabak and S.N. Thakur, J. Phys. Chem.95:9044 (1991).
P.E. Maslen, N.C. Handy, R.D. Amos and D. Jayatilaka, J. Chem. Phys.97:4233 (1992).
N.C. Handy, P.E. Maslen, R.D. Amos, J.S. Andrews, C.W. Murray and G.J. Laming, Chem. Phys. Lett.197:506(1992).
L.J. Brenner, J. Senekowtsch and R.E. Wyatt, Chem. Phys. Lett.215:63 (1993).
E. Albertozzi and F. Zerbetto, Chem. Phys.164:91 (1992).
A. Berces and T. Ziegler, J. Chem. Phys.99:11417 (1995).
C.J. Adam, S.J. Clark, M.R. Wilson and J. Crain, Mol. Phys.(1997) in press.
M. Rubio, M. Merchan and E. Orti, Theor. Chim. Acta 91:17 (1995).
S. Tsuzuki and K. Tanabe, J. Phys. Chem 95:139 (1991).
O. Bastiansen and S. Samdal, J Mol. Struct. 128:115 (1985).
J.W. Emsley, T.J. Home, G. Celebre, G. Deluca, and M. Longeri, J. Chem. Soc, Faraday Trans. 88:1679(1992).
W.L. Jorgensen, N.A. McDonald, M. Selmi and P.R. Rablen, J. Am. Chem. Soc. 117:11809 (1985).
J.W. Emsley, G.R. Luckhurst, and C.P. Stockley, Proc. Roy. Soc. Lond. A381:139 (1982).
M.R. Wilson, Liq. Cryst. 21:437 (1986).
A. Ferrarini, G.J. Moro, P.L. Nordio, and G.R. Luckhurst, Molec. Phys. 77:1 (1992).
C.J. Adam, A. Ferrarini, M.R. Wilson, G.J. Ackland and J. Crain, Phys. Rev. E (1998) submitted.
S.M. Kelly, Liquid Crystals 20:493 (1996).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1999 Springer Science+Business Media New York
About this chapter
Cite this chapter
Adam, C.J., Clark, S.J., Ackland, G.J., Crain, J. (1999). Molecular Properties from First Principles. In: Allan, R.J., Guest, M.F., Simpson, A.D., Henty, D.S., Nicole, D.A. (eds) High-Performance Computing. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-4873-7_27
Download citation
DOI: https://doi.org/10.1007/978-1-4615-4873-7_27
Publisher Name: Springer, Boston, MA
Print ISBN: 978-1-4613-7211-0
Online ISBN: 978-1-4615-4873-7
eBook Packages: Springer Book Archive