期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 14, 期 8, 页码 4052-4062出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.8b00261
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资金
- GENCI-CINES [AP010810360, A0040810359]
On the basis of our previous developments in the field of nonempirical double hybrids, we present here a new exchange correlation functional based on a range-separated model for the exchange part and integrating a nonlocal perturbative correction to the electron correlation contribution. Named RSX-QIDH, the functional is free from any kind of empirical parametrization. Its range-separation parameter is set to recover the total energy of the hydrogen atom, thus eliminating the self-interaction error for this one-electron system. Subsequent tests on some relevant benchmark data sets confirm that the self-interaction error is particularly low for RSX-QUIDH. This new functional provides also correct dissociation profiles for charged rare-gas dimers and very accurate ionization potentials directly from Kohn-Sham orbital energies. Above all, these good results are not obtained at the expense of other properties. Indeed, further tests on standard benchmarks show that RSX-QIDH is competitive with the more empirical omega B97X-2 double hybrid and outperforms the parent LC-PBE long-range corrected hybrid, thus underlining the important role of the nonlocal perturbative correlation.
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