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Self-consistent finite-difference electronic structure calculations for large systems

✍ Scribed by S.P. Benham; J.M. Thijssen; J.E. Inglesfield

Book ID
117626375
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
88 KB
Volume
17
Category
Article
ISSN
0927-0256

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πŸ“œ SIMILAR VOLUMES

NDDO fragment self-consistent field appr
NDDO fragment self-consistent field approximation for large electronic systems
✍ GyΓΆrgy G. Ferenczy; Jean-Louis Rivail; PΓ©ter R. SurjΓ‘n; GΓ‘bor NΓ‘ray-SzabΓ³ πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 653 KB

A semi-empirical NDDO method, generalized from a similar scheme at the CNDO/2 level developed previously, is presented to treat very large molecules. The extended molecular system is divided into a relatively small subsystem where substantial chemical changes take place and an environment remaining