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A nonempirical model potential technique for calculations of band structures of polymers
Author(s) -
André J. M.,
Burke L. A.,
Delhalle J.,
Nicolas G.,
Durand P. H.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560160829
Subject(s) - polyacetylene , polyene , hamiltonian (control theory) , polymer , gaussian , computational chemistry , molecular physics , electronic band structure , statistical physics , materials science , quantum mechanics , chemistry , physics , mathematics , nuclear magnetic resonance , organic chemistry , mathematical optimization
The application of a model potential technique for calculating band structures of polymers is described. In this approach, the valence Hamiltonian is a sum of a kinetic term and of various effective atomic potentials chosen in a nonlocal form of Gaussian projectors. Actual results on polyethylene and polyacetylene (infinite polyene) are given.