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:
We have developed a new version of the variational cellular method for the calculation of the electronic structure of polyatomic systems. It is a very attractive method for large systems, such as solids and large molecules, and capable of giving calculated results with a degree of precision at least as good as those obtained by Hartree-Fock calculations. We are now improving the method by the introduction of crystalline boundary conditions with the intention to apply it to the study of impurities in semiconductors. The results for the ZnS clusters simulating the pure crystal show that the method leads to a fairly consistent description of the bulk electronic structure.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560300729
