报告人：徐昕 教授（复旦大学）
报告题目：Recent advances on the XYG3-type of doubly hybrid densityfunctionals
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
Doubly hybrid (DH) functionals present a new class of density functionals, which enfold the non-local orbital-dependent components not only in the exchange part, but also in the correlation part. Different types of DH functionals have been proposed according to different philosophies [1-3], where the XYG3-type of functionals (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 generate orbitals and density, with which a DH functional is used for the final energy evaluations.
This talk focuses on our recent efforts in the development of the xDH functionals. (1) A long-range-corrected XYG3 (i.e., lrc-XYG3) is developed, which includes a range-dependent term from the second order perturbation theory for better description of dispersive interaction [6]. (2) Analytic gradients are developed, where the non-variational contributions from the SCF functional to the final energy functional are solved through a coupled-perturbed KS equation [9, 10]. (3) Fractional charge behaviours of DH functionals are explored [11,12], which lead to good predictions of ionization potentials, electron affinities and fundamental 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 perturbation theory [8], where contributions from density scaling and singles are explicitly considered.
Limitations of the present approaches and the direction for future improvements will be discussed.
This research was sponsored by the Ministry of Science and Technology of China (2013CB834606, 2011CB808505), and National Natural Science Foundation of China (21133004, 91427301).
Reference
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[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. Goddard III, 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）