Premium
Exact one‐band model calculation using the tight‐binding method
Author(s) -
Mirabella D. A.,
Aldao C. M.,
Deza R. R.
Publication year - 1998
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/(sici)1097-461x(1998)68:4<285::aid-qua6>3.0.co;2-r
Subject(s) - tight binding , hamiltonian (control theory) , limiting , wave function , lattice (music) , chemistry , statistical physics , extension (predicate logic) , physics , exact solutions in general relativity , quantum mechanics , computational chemistry , mathematical physics , electronic structure , mathematics , computer science , mechanical engineering , mathematical optimization , acoustics , engineering , programming language
A one‐dimensional one‐band model is presented which enables a tight‐binding calculation to be performed with full rigor. All the multicenter integrals involved in the calculation of the Hamiltonian matrix elements can be analytically computed in terms of a single parameter: the ratio between the lattice spacing and the extension of the “atomic” wave function. Moreover, the exact expression for the spectrum shows how the usual approximations of limiting the range of interactions and neglecting the nonorthogonality of the basis set degrade the results of the calculations. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 68: 285–291, 1998