期刊
TOPICS IN CATALYSIS
卷 55, 期 5-6, 页码 402-417出版社
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11244-012-9801-7
关键词
Density functional theory; Exchange-correlation functionals; Error estimation; Model transferability; Sloppy models; Chemisorption
资金
- Danish Center for Scientific Computing
- U.S. Department of Energy-Office of Basic Energy Sciences
- SUNCAT
- Lundbeck Foundation
We investigate the possibilities and limitations for the development of new electronic density functionals through large-scale fitting to databases of binding energies obtained experimentally or through high-quality calculations. We show that databases with up to a few hundred entries allow for up to of the order ten parameters to be adjusted in the exchange enhancement factor. The transferability of models between data is analyzed, and it is shown to be difficult to transfer a model trained exclusively on molecular atomization energies to the treatment of chemisorption systems.
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