Classical coset Hamiltonian for the electronic motion and its application to Anderson localization and Hammett equation

Authors
Citation
G. Xing et Gz. Wu, Classical coset Hamiltonian for the electronic motion and its application to Anderson localization and Hammett equation, CHIN PHYS L, 18(2), 2001, pp. 157-159
Citations number
13
Categorie Soggetti
Physics
Journal title
CHINESE PHYSICS LETTERS
ISSN journal
0256307X → ACNP
Volume
18
Issue
2
Year of publication
2001
Pages
157 - 159
Database
ISI
SICI code
0256-307X(200102)18:2<157:CCHFTE>2.0.ZU;2-4
Abstract
A classical coset Hamiltonian is introduced for the system of one electron in multi-sites. By this Hamiltonian, the dynamical behaviour of the electro nic motion can be readily simulated. The simulation reproduces the retardat ion of the electron density decay in a lattice with site energies randomly distributed - an analogy with Anderson localization. This algorithm is also applied to reproduce the Hammett equation which relates the reaction rate with the property of the substitutions in the organic chemical reactions. T he advantages and shortcomings of this algorithm, as contrasted with tradit ional quantum methods such as the molecular orbital theory, are also discus sed.