Abstract
Effective electronic Hamiltonians have long been popular in both physical and chemical studies of systems with delocalized outer valence electrons. We will report here on a Green’s Function Monte Carlo (GFMC) method which we have employed to calculate the ground state energy and polarizability of a class of organic molecules with extended pi-electron systems. We have used the most popular and accurate effective pi-electron Hamiltonian for these conjugated molecules, the Pariser-Parr-Pople1 Hamiltonian. This Hamiltonian includes long range coulomb interactions between electrons in addition to the usual Hückel hopping term.
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
R. Pariser and R.G. Parr, J. Chem. Phys. 21: 446 (1953), and 21: 767 (1953); J.A. Pople, Trans. Faraday Soc. 42: 1375 (1953).
L. Salem, “The Molecular Orbital Theory of Conjugated Systems,” W.A. Benjamin, Inc. (1966).
J. Hubbard, Phys. Rev. B 17: 494 (1978).
“Highly Conducting One-Dimensional Solids,” J.T. Devrees, R.P. Evrard, and V.E. Van Doren, ed., Plenum Press, New York (1979).
E.H. Lieb and F.Y. Wu, Phys. Rev. Lett. 20: 1445 (1968).
H. Shiba, Phys. Rev. B 6: 930 (1972).
K. Ohno, Theor. Chim. Acta 2: 219 (1964).
Z.G. Soos and R. Ramasesha, Phys. Rev. B 29: 5410 (1984), and Phys. Rev. Lett. 51 (1983).
M.H. Kalos, D. Levesque, and L. Verlet, Phys. Rev. A 9: 2178 (1974)
M. H. Kalos, M.A. Lee, P.A. Whitlock, and G.V. Chester, Phys. Rev. B 24: 115 (1981).
M.A. Lee, K.A. Motakabbir, and K.E. Schmidt, Phys. Rev. Lett. 53: 1191 (1984).
Z.G. Soos, personal communication.
K.E. Schmidt, personal communication.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1986 Springer Science+Business Media New York
About this chapter
Cite this chapter
Lee, M.A., Klemm, S., Risser, S. (1986). Green’s Function Monte Carlo Calculations of Effective PI-Electron Hamiltonians. In: Malik, F.B. (eds) Condensed Matter Theories. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-6707-3_9
Download citation
DOI: https://doi.org/10.1007/978-1-4615-6707-3_9
Publisher Name: Springer, Boston, MA
Print ISBN: 978-1-4615-6709-7
Online ISBN: 978-1-4615-6707-3
eBook Packages: Springer Book Archive