A new mixing of Hartree–Fock and local d
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Becke, Axel D.
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Article
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1993
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American Institute of Physics
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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