Proceeding of EDISON Challenge (EDISON SW 활용 경진대회 논문집)
- 2017.03a
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- Pages.11-15
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- 2017
Dissociation Curves of Transition Metal Compounds
- Published : 2017.03.24
Abstract
We present a study of transition metal compounds using density functional theory (DFT), and density-corrected density functional theory(DC-DFT). By replacing the self-consistent density with that obtained from Hartree-Fock calculation, i.e., HF-DFT, the abnormality driven by self-interaction error is removed in several important cases. We discuss when and how HF-DFT works by examining 3d orbital dimers using approximate functionals and by comparing the results from self-consistent-DFT and HF-DFT with experimental values.
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