.png){kind=icon}
返回
Self-consistent implementation of locally scaled self-interaction-correction method
.png){kind=icon}
OA
AI
DOI：10.1063/5.0130436.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
Recently proposed local self-interaction correction (LSIC) method [Zope et al., J. Chem. Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each point in space by scaling the exchange-correlation and Coulomb energy densities. The LSIC method is exact for the one-electron densities, also recovers the uniform electron gas limit of the uncorrected density functional approximation, and reduces to the well-known Perdew-Zunger SIC (PZSIC) method as a special case. This article presents the self-consistent implementation of the LSIC method using the ratio of Weizsacker and Kohn-Sham kinetic energy densities as an iso-orbital indicator. The atomic forces as well as the forces on the Fermi-Lowdin orbitals are also implemented for the LSIC energy functional. Results show that LSIC with the simplest local spin density functional predicts atomization energies of the AE6 dataset better than some of the most widely used generalized-gradient-approximation (GGA) functional [e.g., Perdew-Burke-Ernzerhof (PBE)] and barrier heights of the BH6 database better than some of the most widely used hybrid functionals (e.g., PBE0 and B3LYP). The LSIC method [a mean absolute error (MAE) of 0.008 & ANGS;] predicts bond lengths of a small set of molecules better than the PZSIC-LSDA (MAE 0.042 & ANGS;) and LSDA (0.011 & ANGS;). This work shows that accurate results can be obtained from the simplest density functional by removing the self-interaction-errors using an appropriately designed SIC method.
Keyword:
DENSITY-FUNCTIONAL THEORY
GENERALIZED-GRADIENT-APPROXIMATION
ELECTRONIC-ENERGY BANDS
HARTREE-FOCK
LOCALIZED ORBITALS
INTEGRATION SCHEME
INTERACTION ERROR
EXCHANGE-ENERGY
FERMI
SYSTEMS
期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
机构
引用论文
分享收藏Effects of low concentrations of glyphosate-based herbicide factor 540® on an agricultural stream freshwater phytoplankton community.png)
Chemosphere
ChemosphereIF0
PREAI
分享收藏The in vitro transcription-translation of DNA and RNA templates by extracts of Rhodopseudomonas sphaeroides. Optimization and comparison of template specificity with Escherichia coli extracts and in vivo synthesis.球形红假单胞菌（Rhodopseudomonas sphaeroides）提取物对DNA和RNA模板的体外转录-翻译。对模板特异性的优化与大肠杆菌（Escherichia coli）提取物及体内合成的比较。
OAAI
OAAI分享收藏The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules密度泛函的perdew-zunger自相互作用校正对小分子能量的影响OAAI
OAAI分享收藏
查看更多内容