THE NEGATIVE FACTOR COUNTING METHOD FOR SUPERLATTICE SYSTEMS:THEOREM AND NUMERICAL METHOD

THE NEGATIVE FACTOR COUNTING METHOD FOR SUPERLATTICE SYSTEMS:THEOREM AND NUMERICAL METHOD

It is very difficult to perform quantum chemistry calculations for very large molecules. Nowadays, scientists turn their attention to disordered systems (such as amorphous materials and biopolymers), and superlattice systems. However, there is a computational problem due to the large size of Hamilto...

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Veröffentlicht in:中国科学通报：英文版 1989 (22), p.1882-1886
1. Verfasser: 李加波 叶元杰 唐敖庆
Format: Artikel
Sprache:eng
Schlagworte:
eigenvalue
megative
method
numerical
superlattice
theorem
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Zusammenfassung:It is very difficult to perform quantum chemistry calculations for very large molecules. Nowadays, scientists turn their attention to disordered systems (such as amorphous materials and biopolymers), and superlattice systems. However, there is a computational problem due to the large size of Hamiltonian matrices (about 1000×1000).
ISSN:2095-9273