ISSN:
0020-7608
Keywords:
tight-binding
;
band spectrum
;
orbital nonorthogonality
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
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