• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The Journal of Chemical Physics >Self-consistent implementation of locally scaled self-interaction-correction method
【24h】

Self-consistent implementation of locally scaled self-interaction-correction method

机译：Self-consistent implementation of locally scaled self-interaction-correction method

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相关主题

摘要

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.

著录项

获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号