Systematic Improvement of Density Functionals through Parameter-Free Hybridization Schemes

详细信息    查看全文

• 作者：脡ric Br茅mond ; Marika Savarese ; 脕ngel Jos茅 P茅rez-Jim茅nez ; Juan Carlos Sancho-Garc铆a ; Carlo Adamo
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2015
• 出版时间：September 17, 2015
• 年：2015
• 卷：6
• 期：18
• 页码：3540-3545
• 全文大小：306K
• ISSN：1948-7185

文摘

It is suggested here that the ultimate accuracy of DFT methods arises from the type of hybridization scheme followed. This idea can be cast into a mathematical formulation utilizing an integrand connecting the noninteracting and the interacting particle system. We consider two previously developed models for it, dubbed as HYB0 and QIDH, and assess a large number of exchange-correlation functionals against the AE6, G2/148, and S22 reference data sets. An interesting consequence of these hybridization schemes is that the error bars, including the standard deviation, are found to markedly decrease with respect to the density-based (nonhybrid) case. This improvement is substantially better than variations due to the underlying density functional used. We thus finally hypothesize about the universal character of the HYB0 and QIDH models.