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A new mixing of Hartree–Fock and local density-functional theories

✍ Scribed by Becke, Axel D.


Book ID
111910590
Publisher
American Institute of Physics
Year
1993
Tongue
English
Weight
636 KB
Volume
98
Category
Article
ISSN
0021-9606

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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