A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz

作者：Zhang, Igor Ying; Xu, Xin^*; Jung, Yousung; Goddard, William A., III

来源：Proceedings of the National Academy of Sciences, 2011, 108(50): 19896-19900.

DOI：10.1073/pnas.1115123108

• ACM
• DHDF
• GGA
• LDA
• MAD

We develop and validate the XYGJ-OS functional, based on the adiabatic connection formalism and Gorling-Levy perturbation theory to second order and using the opposite-spin (OS) ansatz combined with locality of electron correlation. XYGJ-OS with local implementation scales as N-3 with an overall accuracy of 1.28 kcal/mol for thermochemistry, bond dissociation energies, reaction barrier heights, and nonbonded interactions, comparable to that of 1.06 kcal/mol for the accurate coupled-cluster based G3 method (scales as N-7) and much better than many popular density functional theory methods: B3LYP (4.98), PBE0 (4.36), and PBE (12.10).

• 出版日期2011-12-13
• 单位复旦大学; 厦门大学