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Combined Hartree-Fock and density functional theory: a distributed memory parallel implementation

✍ Scribed by Matthew D. Cooper; Neil A. Burton; Richard J. Hall; Ian H. Hillier


Book ID
113258127
Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
1004 KB
Volume
315
Category
Article
ISSN
0166-1280

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A new mixing of Hartree–Fock and local d
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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