Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
52 (1994), S. 1199-1218
ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
An improved tight-binding method, taking into exact account the kinetic energy oerator, is proposed. The potential part of the Hamiltonian is represented by its matrix elements on some set of localized functions (like the LCAO method). The spectrum and the density matrix are determined by means of solving the nonlinear eigenvalue problem. © 1994 John Wiley & Sons, Inc.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560520506
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