期刊
PERIODICA POLYTECHNICA-CHEMICAL ENGINEERING
卷 60, 期 1, 页码 2-7出版社
BUDAPEST UNIV TECHNOLOGY ECONOMICS
DOI: 10.3311/PPch.8356
关键词
density functional; atomization energy; electronic structure theory
资金
- U.S. National Science Foundation [DMR-1305135]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1305135] Funding Source: National Science Foundation
While most molecules and solids are spin-unpolarized, most chemically-active atoms are partly spin-polarized. As a result, the errors of the spin-dependence of a density functional are much more troublesome for atomization energies than they are for typical reaction or formation energies. This observation explains why the atomization energy errors of approximate functionals do not correlate with their other errors, and why the errors of atomization energies for a given functional can be radically reduced by fitting the energies of the atoms. We present an illustrative example from the recent nonempirical construction of the SCAN meta-generalized gradient approximation.
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