中国物理B ›› 2020, Vol. 29 ›› Issue (1): 13102-013102.doi: 10.1088/1674-1056/ab5fbb

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇    下一篇

Benchmarking PBE+D3 and SCAN+rVV10 methods using potential energy surfaces generated with MP2+ ΔCCSD(T) calculation

Jie Chen(陈劼), Weiyu Xie(谢炜宇), Kaihang Li(李开航), Shengbai Zhang(张绳百), Yi-Yang Sun(孙宜阳)   

  1. 1 Department of Physics, Xiamen University, Xiamen 361005, China;
    2 State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 201899, China;
    3 Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621999, China;
    4 Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180, USA
  • 收稿日期:2019-11-02 修回日期:2019-11-28 出版日期:2020-01-05 发布日期:2020-01-05
  • 通讯作者: Yi-Yang Sun E-mail:yysun@mail.sic.ac.cn

Benchmarking PBE+D3 and SCAN+rVV10 methods using potential energy surfaces generated with MP2+ ΔCCSD(T) calculation

Jie Chen(陈劼)1,2, Weiyu Xie(谢炜宇)3, Kaihang Li(李开航)1, Shengbai Zhang(张绳百)4, Yi-Yang Sun(孙宜阳)2   

  1. 1 Department of Physics, Xiamen University, Xiamen 361005, China;
    2 State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 201899, China;
    3 Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621999, China;
    4 Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180, USA
  • Received:2019-11-02 Revised:2019-11-28 Online:2020-01-05 Published:2020-01-05
  • Contact: Yi-Yang Sun E-mail:yysun@mail.sic.ac.cn

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摘要： We develop a benchmark system for van der Waals interactions obtained with MP2+ΔCCSD(T) method at complete basis set limit. With this benchmark, we examine the widely used PBE+D3 method and recently developed SCAN+rVV10 method for density functional theory calculations. Our benchmark is based on two molecules:glycine (or Gly, an amino acid) and uracil (or U, an RNA base). We consider six dimer configurations of the two monomers and their potential energy surfaces as a function of relative distance and rotation angle. The Gly-Gly, Gly-U, and U-U pairs represent London dispersion, hydrogen bonding, and π-π stacking interactions, respectively. Our results show that both PBE+D3 and SCAN+rVV10 methods can yield accuracy better than 1 kcal/mol, except for the cases when the distance between the two monomers is significantly smaller than the equilibrium distance. In such a case, neither of these methods can yield uniformly accurate results for all the configurations. In addition, it is found that the SCAN and SCAN+rVV10 methods can reproduce some subtle features in a rotational potential energy curve, while the PBE, PBE+D3, and the local density approximation fail.

关键词: van der Waals force, meta-GGA, density functional theory, CCSD(T)

Abstract: We develop a benchmark system for van der Waals interactions obtained with MP2+ΔCCSD(T) method at complete basis set limit. With this benchmark, we examine the widely used PBE+D3 method and recently developed SCAN+rVV10 method for density functional theory calculations. Our benchmark is based on two molecules:glycine (or Gly, an amino acid) and uracil (or U, an RNA base). We consider six dimer configurations of the two monomers and their potential energy surfaces as a function of relative distance and rotation angle. The Gly-Gly, Gly-U, and U-U pairs represent London dispersion, hydrogen bonding, and π-π stacking interactions, respectively. Our results show that both PBE+D3 and SCAN+rVV10 methods can yield accuracy better than 1 kcal/mol, except for the cases when the distance between the two monomers is significantly smaller than the equilibrium distance. In such a case, neither of these methods can yield uniformly accurate results for all the configurations. In addition, it is found that the SCAN and SCAN+rVV10 methods can reproduce some subtle features in a rotational potential energy curve, while the PBE, PBE+D3, and the local density approximation fail.

Key words: van der Waals force, meta-GGA, density functional theory, CCSD(T)

中图分类号:  (Exchange-correlation functionals (in current density functional theory))

  • 31.15.eg
31.15.vq (Electron correlation calculations for polyatomic molecules)