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A Simple Coupling Scheme between Hartree−Fock and Local Spin-Density Functional Theories

✍ Scribed by Kafafi, Sherif A.; El-Gharkawy, El-Sayed R. H.


Book ID
126910330
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
58 KB
Volume
102
Category
Article
ISSN
1089-5639

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A new mixing of Hartree–Fock and local d
✍ Becke, Axel D. 📂 Article 📅 1993 🏛 American Institute of Physics 🌐 English ⚖ 636 KB

Previous attempts to combine Hartree–Fock theory with local density-functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of these two theories that maintains their simplicity and computational efficiency, and yet greatly improves their predictive po