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A model potential technique for the calculation of the band structure of poly(glycine)
Author(s) -
Burke L. A.
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.560280705
Subject(s) - hamiltonian (control theory) , antiparallel (mathematics) , gaussian , electronic band structure , statistical physics , valence (chemistry) , valence band , computational chemistry , physics , molecular physics , chemistry , chemical physics , materials science , quantum mechanics , mathematics , band gap , mathematical optimization , magnetic field
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. Results are given for poly(glycine) I (parallel and antiparallel).