Following is a CAS database record representing a highly cited journal article.
|
| CAS subject entries for this document include: Exchange, quantum mechanical; Quantum chemistry . | |
CAPLUS COPYRIGHT 2002 ACS
| TITLE:
| Density-functional exchange-energy approximation with correct asymptotic behavior |
| AUTHOR(S):
| Becke, A. D. |
| CORPORATE SOURCE:
| Dep. Chem., Queen's Univ., Kingston, ON, K7L 3N6, Can. |
| SOURCE:
| Phys. Rev. A: Gen. Phys. (1988), 38(6), 3098-100 CODEN: PLRAAN; ISSN: 0556-2791 |
| PUBLISHER:
| American Physical Society |
| LANGUAGE:
| English |
ABSTRACT:
Current gradient-cor. d.-functional approxns. for the exchange energies of at. and mol. systems fail to reproduce the correct 1/r asymptotic behavior of the exchange-energy d. A gradient-cor. exchange-energy functional is given with the proper asymptotic limit. This functional, contg. only one parameter, fits the exact Hartree-Fock exchange energies of a wide variety of at. systems with remarkable accuracy, surpassing the performance of previous functionals contg. two parameters or more.
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Updated 4/9/2007 3:26:57 PM
