报告人：徐昕 教授（复旦大学）

报告题目：Recent advances on the XYG3-type of doubly hybrid density functionals 

报告时间：4月15日（星期五）下午2点

报告地点：纳米学院909楼B报告厅

摘要

Doublyhybrid (DH) functionals present a new class of density functionals, whichenfold the non-local orbital-dependent components not only in the exchangepart, but also in the correlation part. Different types of DH functionals havebeen proposed according to different philosophies [1-3], where the XYG3-type offunctionals (xDH) [3-11] is unique in its framework that a conventional(general) Kohn-Sham (KS) functional, such as B3LYP [3-6] or PBE0 [7] or PBE [8],is utilized for the self-consistent-field (SCF) calculations to generateorbitals and density, with which a DH functional is used for the final energyevaluations.

This talkfocuses on our recent efforts in the development of the xDH functionals. (1) Along-range-corrected XYG3 (i.e., lrc-XYG3) is developed, which includes arange-dependent term from the second order perturbation theory for better descriptionof dispersive interaction [6]. (2) Analytic gradients are developed, where thenon-variational contributions from the SCF functional to the final energyfunctional are solved through a coupled-perturbed KS equation [9, 10]. (3)Fractional charge behaviours of DH functionals are explored [11,12], which leadto good predictions of ionization potentials, electron affinities andfundamental gaps from the perspective of fractional charges. (4) A non-fitted DH functional,namely PBE-ACDH, is constructed based on the adiabatic connection (AC) formalism,coordinate scaling relations, and the second order Görling-Levy perturbationtheory [8], where contributions from density scaling and singles are explicitlyconsidered.

Limitations of the present approaches andthe direction for future improvements will be discussed.

Thisresearch was sponsored by the Ministry of Science and Technology of China(2013CB834606, 2011CB808505), and National Natural Science Foundation of China (21133004, 91427301).

Reference

[1] Y. Zhao, B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A 108, 4786 (2004).

[2] S. Grimme, J.Chem. Phys. 124, 034108 (2006).

[3] I. Y. Zhang, X. Xu, and W. A. Goddard III, Proc. Nat. Acad. Sci, USA, 106, 4963 (2009).

[4] I. Y. Zhang, X. Xu, Y. Jung, and W. A. GoddardIII, Proc. Nat. Acad. Sci, USA, 108, 19896 (2011).

[5] I. Y. Zhang, X. Xu, Int. Rev. Phys.Chem. 30, 115(2011).

[6] I. Y.Zhang, X. Xu, J. Phys. Chem. Letters, 4, 1669 (2013).

[7] I. Y.Zhang, N. Q. Su, é. A. G. Brémond, C. Adamo, X. Xu, J. Chem. Phys. 136,174102 (2012).

[8] N. Q.Su, X. Xu, J. Chem. Phy., 140, 18A512 (2014)

[9] N. Q.Su, I. Y. Zhang, X. Xu, J. Comput. Chem., 34, 1759 (2013).

[10] N.Q. Su, C. Adamo, X. Xu, J. Chem. Phys. 139, 174106 (2013).

[11] N.Q. Su, W. T. Yang, P. Mori-Sánchez, X. Xu, J.Phys. Chem. A 118, 9201 (2014).

[12] N.Q. Su, X. Xu, J. Chem. Theory Comput.11:4677 (2015). 

联系人：李有勇  教授

（责任编辑：吴科伟  联系方式：kwwu@suda.edu.cn）