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

✍ Scribed by Becke, Axel D.

• Book ID: 111910591
• Publisher: American Institute of Physics
• Year: 1993
• Tongue: English
• Weight: 636 KB
• Volume: 98
• Category: Article
• ISSN: 0021-9606
• DOI: 10.1063/1.464304

✦ Synopsis

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 power. Very encouraging results of tests on atomization energies, ionization potentials, and proton affinities are reported, and the potential for future development is discussed.