最优化“调控”区间分离密度泛函理论的研究进展

doi:10.3866/PKU.WHXB201605301

Abstract

Abstract:

It is the goal of density functional theory (DFT) researchers to develop the functional formalism of exchange-correlation (XC) with high accuracy and efficiency. Conventional functionals have issues when predicting the properties of the ground and excited states of atomic and molecular systems, and they do not show universal predictions. On the other hand, high-level theory methods such as the couple-cluster (CC) method and many-body perturbation theory (MBPT) based on GW (i.e., the dressed Green's function (G) and the dynamically screened Coulomb interaction (W)) approximation require very expensive computational cost and therefore the size of the systems studied and the practicability are limited. Recently, the optimally tuned range-separated (RS) functional has been developed to partly alleviate the above issues and has attracted great attention because it can achieve a level of accuracy comparable to the high-level method but with low computational cost. In this review, we first provide an overview of the theory in this field and then introduce the optimal tuning concept based on the RS functional. We combine the recent theoretical studies to evaluate their performance in practical calculations. Finally, we give some prospects for the future development and application of the optimally tuned approach.

Key words: Density functional theory, Time-dependent density functional theory, Optimally-tuned rangeseparated functional, Band gap

Hai-Tao SUN,Cheng ZHONG,Zhen-Rong SUN. Recent Advances in the Optimally "Tuned" Range-Separated Density Functional Theory[J]. Acta Phys. -Chim. Sin. 2016, 32(9), 2197-2208. doi: 10.3866/PKU.WHXB201605301

References

1	Baer, R.; Livshits, E.; Salzner, U. Tuned Range-SeparatedHybrids in Density Functional Theory. In Annual Review Physical Chemistry; Leone, S. R., Cremer, P. S., Groves, J. T., Johnson, M. A., Richmond, G. Eds.; 2010; Vol. 61, pp 85-109.doi: 10.1146/annurev.physchem.012809.103321
2	Kohn W. ; Sham L. J. Phys. Rev. 1965, 140
3	Hohenberg P. ; Kohn W. Phys. Rev. 1964, 136, B864.
4	Becke A. D. J. Chem. Phys. 1993, 90, 5648.
5	Lee C. ; Yang W. ; Parr R. G. Phys. Rev. B 1988, 37, 785.
6	Adamo C. ; Barone V. J. Chem. Phys. 1999, 110, 6158.
7	Kohn W. Rev. Mod. Phys 1999, 71, 1253.
8	Seidl A. ; G?rling A. ; Vogl P. ; Majewski J. A. ; Levy M. Phys. Rev. B 1996, 53, 3764.
9	Cohen A. J. ; Mori-Sánchez P. ; Yang W. Science 2008, 321, 792.
10	Zhang Y. ; Yang W. J. Chem. Phys. 1998, 109, 2604.
11	Champagne B. ; Perpète E. A. ; van Gisbergen S. J. A. ; Baerends E. J. ; Snijders J. G. ; Soubra-Ghaoui C. ; Robins K.A. ; Kirtman B. J. Chem. Phys. 1998, 109, 10489.
12	Dreuw A. ; Weisman J. L. ; Head-Gordon M. J. Chem. Phys. 2003, 119, 2943.
13	Autschbach J. ChemPhysChem 2009, 10, 1757.
14	Senatore G. ; Subbaswamy K. R. Phys. Rev. A 1987, 35, 2440.
15	Perdew J. P. ; Burke K. ; Ernzerhof M. Phys. Rev. Lett. 1996, 77, 3865.
16	Aradilla D. ; Estrany F ; Carlos A. J. Appl. Polym. Sci. 2011, 121, 1982.
17	Salzner U. J. Chem. Theory Comput. 2007, 3, 1143.
18	Kirtman B. ; Champagne B. ; Bishop D. M. J. Am. Chem. Soc. 2000, 122, 8007.
19	Olejniczak M. ; Pecul M. ; Champagne B. ; Botek E. J. Chem. Phys. 2008, 128, 244713.
20	Suponitsky K. Y. ; Tafur S. ; Masunov A. E. J. Chem. Phys. 2008, 129, 044109.
21	Hammond J. R. ; Kowalski K. J. Chem. Phys. 2009, 130, 194108.
22	Fabiano E. ; Sala F. D. ; Cingolani R. ; Weimer M. ; G?rling A. J. Phys. Chem. A 2005, 109, 3078.
23	Chen L. ; Zhu L. ; Shuai Z. J. Phys. Chem. A 2006, 110, 13349.
24	Hedin L. Phys. Rev. 1965, 139, A796.
25	Hybertsen M. S. ; Louie S. G. Phys. Rev. B 1986, 34, 5390.
26	Blase X. ; Attaccalite C. ; Olevano V. Phys. Rev. B 2011, 83, 115103.
27	Onida G. ; Reining L. ; Rubio A. Rev. Mod. Phys. 2002, 74, 601.
28	Stein T. ; Eisenberg H. ; Kronik L. ; Baer R. Phys. Rev. Lett. 2010, 105, 266802.
29	Peach M. J. G. ; Benfield P. ; Helgaker T. ; Tozer D. J. J. Chem. Phys. 2008, 128, 044118.
30	Refaely-Abramson S. ; Baer R. ; Kronik L. Phys. Rev. B 2011, 84, 075144.
31	Brédas J. L. ; Cornil J. ; Beljonne D. ; dos Santos D. A. ; Shuai Z. Accounts Chem. Res. 1999, 32, 267.
32	Pandey L. ; Doiron C. ; Sears J. S. ; Brédas J. L. Phys. Chem. Chem. Phys. 2012, 14, 14243.
33	Sun H. ; Autschbach J. J. Chem. Theory Comput. 2014, 10, 1035.
34	Foster M. E. ; Wong B. M. J. Chem. Theory Comput. 2012, 8, 2682.
35	Sun H. ; Zhang S. ; Zhong C. ; Sun Z. J. Comput. Chem. 2016, 37, 684.
36	Sun H. ; Zhang S. ; Sun Z. Phys. Chem. Chem. Phys. 2015, 17, 4337.
37	Refaely-Abramson S. ; Jain M. ; Sharifzadeh S. ; Neaton J. B. ; Kronik L. Phys. Rev. B 2015, 92, 081204.
38	Refaely-Abramson S. ; Sharifzadeh S. ; Jain M. ; Baer R. ; Neaton J. B. ; Kronik L. Phys. Rev. B 2013, 88, 081204.
39	Perdew J. P. ; Schmidt K. AIP Conference Proceedings 2001, 577, 1.
40	Becke A. D. J. Chem. Phys. 1993, 98, 1372.
41	Kurth S. ; Perdew J. P. ; Blaha P. Int. J. Quantum Chem 1999, 75, 889.
42	Grimme S. J. Chem. Phys. 2006, 124, 034108.
43	Zhang I. Y. ; Wu J. ; Xu X. Chem. Commun. 2010, 46, 3057.
44	K?rzd?rfer T. ; Brédas J. L. Accounts Chem. Res. 2014, 47, 3284.
45	Mori-Sánchez P. ; Cohen A. J. ; Yang W. J. Chem. Phys. 2006, 125, 201102.
46	Perdew J. P. ; Zunger A. Phys. Rev. B 1981, 23, 5048.
47	Stein T. ; Kronik L. ; Baer R. J. Am. Chem. Soc. 2009, 131, 2818.
48	Sun H. ; Autschbach J. ChemPhysChem 2013, 14, 2450.
49	Liao M. S. ; Lu Y. ; Parker V. D. ; Scheiner S. J. Phys. Chem. A 2003, 107, 8939.
50	Tozer D. J. ; Handy N. C. J. Chem. Phys. 1998, 109, 10180.
51	Schipper P. R. T. O. ; Gritsenko V. ; van Gisbergen S. J. A. ; Baerends E. J. J. Chem. Phys. 2000, 112, 1344.
52	Tozer D. J. J. Chem. Phys. 2003, 119, 12697.
53	Autschbach J. ; Srebro M. Accounts Chem. Res. 2014, 47, 2592.
54	Ruzsinszky A. ; Perdew J. P. ; Csonka G. I. ; Vydrov O. A. ; Scuseria G. E. J. Chem. Phys. 2006, 125, 194112.
55	Yanai T. ; Tew D. P. ; Handy N. C. Chem. Phys. Lett. 2004, 393, 51.
56	Savin A. ; Flad H. J. Int. J. Quantum Chem. 1995, 56, 327.
57	Vydrov O. A. ; Scuseria G. E. J. Chem. Phys. 2006, 125, 234109.
58	Chai J. D. ; Head-Gordon M. J. Chem. Phys. 2008, 128, 084106.
59	Livshits E. ; Baer R. Phys. Chem. Chem. Phys. 2007, 9, 2932.
60	Rohrdanz M. A. ; Herbert J. M. J. Chem. Phys. 2008, 129, 034107.
61	Vydrov O. A. ; Heyd J. ; Krukau A. ; Scuseria G. E. J. Chem. Phys. 2006, 125, 074106.
62	Salzner U. ; Aydin A. J. Chem. Theory Comput. 2011, 7, 2568.
63	Jacquemin D. ; Perpete E. A. ; Scuseria G. E. ; Ciofini I. ; Adamo C. J. Chem. Theory Comput. 2008, 4, 123.
64	K?rzd?rfer T. ; Sears J. S. ; Sutton C. ; Brédas J. L. J. Chem. Phys. 2011, 135, 204107.
65	Kronik L. ; Stein T. ; Refaely-Abramson S. ; Baer R. J. Chem. Theory Comput. 2012, 8, 1515.
66	Baer R. ; Neuhauser D. Phys. Rev. Lett. 2005, 94, 043002.
67	Baer R. ; Livshits E. ; Neuhauser D. Chem. Phys. 2006, 329, 266.
68	Srebro M. ; Autschbach J. J. Chem. Theory Comput. 2012, 8, 245.
69	Stein T. ; Kronik L. ; Baer R. J. Chem. Phys. 2009, 131, 244119.
70	Kleinman L. Phys. Rev. B 1997, 56, 12042.
71	Srebro M. ; Autschbach J. J. Phys. Chem. Lett. 2012, 3, 576.
72	Johnson E. R. ; Mori-Sanchez P. ; Cohen A. J ; Yang W. J. Chem. Phys. 2008, 129, 034107.
73	Mori-Sanchez P. ; Cohen A. J. ; Yang W. Phys. Rev. Lett. 2008, 100, 146401.
74	Sun H. ; Zhong C. ; Brédas J. L. J. Chem. Theory Comput. 2015, 11, 3851.
75	Sun H. ; Hu Z. ; Zhong C. ; Zhang S. ; Sun Z. J. Phys. Chem. C. 2016, 120, 8048.
76	Sun H. ; Ryno S. ; Zhong C. ; Ravva M. ; Sun Z. ; K?rzd?rfer T. ; Brédas J. L. J. Chem. Theory Comput. 2016, 12, 2906.
77	Moore B. ; Sun H. ; Govind N. ; Kowalski K. ; Autschbach J. J. Chem. Theory Comput. 2015, 11, 3305.
78	Mulliken R. S. Chem. Rev. 1931, 9, 347.
79	Uoyama H. ; Goushi K. ; Shizu K. ; Nomura H ; Adachi C. Nature 2012, 492, 234.
80	Zhang Q. ; Li B. ; Huang S. ; Nomura H. ; Tanaka H ; Adachi C. Nat. Photon. 2014, 8, 326.
81	Hirata S. ; Sakai Y. ; Masui K. ; Tanaka H. ; Lee S. Y. ; Nomura H. ; Nakamura N. ; Yasumatsu M. ; Nakanotani H. ; Zhang Q. ; Shizu K. ; Miyazaki H. ; Adachi C. Nat. Mater. 2015, 14, 330.
82	Su N. Q. ; Yang W. T. ; Mori-Sánchez P. ; Xu X. J. Phys. Chem. A 2014, 118, 9201.
83	Su N. Q. ; Xu X. J. Chem. Theory Comput. 2015, 11, 4677.
84	Su N. Q. ; Xu X. Int. J. Quantum Chem. 2015, 115, 589.
85	Su N. Q. ; Xu X. J. Phys. Chem. A 2015, 119, 1590.
86	Su N. Q. ; Xu X. Mol. Phys. 2016, 114, 1207.
87	Su N. Q. ; Xu X. J. Chem. Theory Comput. 2016, 12, 2285.
88	Su N. Q. ; Chen J. ; Xu X. ; Zhang D. H. Acta Phys. -Chim. Sin. 2016, 32, 119.
88	苏乃强; 陈俊; 徐昕; 张东辉. 物理化学学报, 2016, 32, 119.
89	Agrawal P. ; Tkatchenko A. ; Kronik L. J. Chem. Theory Comput. 2013, 9, 3473.
90	Brent, R. P. An Algorithm with Guaranteed Convergence forFinding a Zero of a Function. In Algorithms for Minimization without Derivatives; Prentice-Hall: Englewood Cliffs, NJ, 1973; Chapter 4.
91	Dekker, T. J. Finding a Zero by Means of Successive LinearInterpolation. In Constructive Aspects of the Fundamental Theorem of Algebra; Dejon, B., Henrici, P. Eds.; Wiley-Interscience: London, 1969.
92	Rohrdanz M. A. ; Martins K. M. ; Herbert J. M. J. Chem. Phys. 2009, 130, 054112.
93	Raeber A. E. ; Wong B. M. J. Chem. Theory Comput. 2015, 11, 2199.
94	Luftner D. ; Refaely-Abramson S. ; Pachler M. ; Resel R. ; Ramsey M. G. ; Kronik L. ; Puschnig P. Phys. Rev. B 2014, 90, 075204.
95	Egger D. A. ; Weissman S. ; Refaely-Abramson S. ; Sharifzadeh S. ; Dauth M. ; Baer R. ; Kümmel S. ; Neaton J. B. ; Zojer E. ; Kronik L. J. Chem. Theory Comput. 2014, 10, 1934.

[1]	Hanyu Xu, Xuedan Song, Qing Zhang, Chang Yu, Jieshan Qiu. Mechanistic Insights into Water-Mediated CO₂ Electrochemical Reduction Reactions on Cu@C₂N Catalysts: A Theoretical Study [J]. Acta Phys. -Chim. Sin., 2024, 40(1): 2303040-.
[2]	Heran Wang, Kai Chen, Shuo Fu, Haoxuan Wang, Jiaxuan Yuan, Xingyi Hu, Wenjuan Xu, Baoxiu Mi. Isomeric Bisbenzophenothiazines: Synthesis, Theoretical Calculations, and Photophysical Properties [J]. Acta Phys. -Chim. Sin., 2024, 40(1): 2303047-.
[3]	Zhen Li, Wen Liu, Chunxu Chen, Tingting Ma, Jinfeng Zhang, Zhenghua Wang. Transforming the Charge Transfer Mechanism in the In₂O₃/CdSe-DETA Nanocomposite from Type-I to S-Scheme to Improve Photocatalytic Activity and Stability During Hydrogen Production [J]. Acta Phys. -Chim. Sin., 2023, 39(6): 2208030-.
[4]	Cheng Luo, Qing Long, Bei Cheng, Bicheng Zhu, Linxi Wang. A DFT Study on S-Scheme Heterojunction Consisting of Pt Single Atom Loaded G-C₃N₄ and BiOCl for Photocatalytic CO₂ Reduction [J]. Acta Phys. -Chim. Sin., 2023, 39(6): 2212026-.
[5]	Ruoning Li, Xue Zhang, Na Xue, Jie Li, Tianhao Wu, Zhen Xu, Yifan Wang, Na Li, Hao Tang, Shimin Hou, Yongfeng Wang. Hierarchical Self-Assembly of Ag-Coordinated Motifs on Ag(111) [J]. Acta Phys. -Chim. Sin., 2022, 38(8): 2011060-.
[6]	Haoran Lu, Yaqing Wei, Run Long. Charge Localization Induced by Nanopore Defects in Monolayer Black Phosphorus for Suppressing Nonradiative Electron-Hole Recombination through Time-Domain Simulation [J]. Acta Phys. -Chim. Sin., 2022, 38(5): 2006064-.
[7]	Yishun Yang, Min Zhou, Yanxia Xing. Symmetry-Dependent Transport Properties of γ-Graphyne-based Molecular Magnetic Tunnel Junctions [J]. Acta Phys. -Chim. Sin., 2022, 38(4): 2003004-.
[8]	Mengting Li, Xingqun Zheng, Li Li, Zidong Wei. Research Progress of Hydrogen Oxidation and Hydrogen Evolution Reaction Mechanism in Alkaline Media [J]. Acta Phys. -Chim. Sin., 2021, 37(9): 2007054-.
[9]	Xingang Fei, Haiyan Tan, Bei Cheng, Bicheng Zhu, Liuyang Zhang. 2D/2D Black Phosphorus/g-C₃N₄ S-Scheme Heterojunction Photocatalysts for CO₂ Reduction Investigated using DFT Calculations [J]. Acta Phys. -Chim. Sin., 2021, 37(6): 2010027-.
[10]	Yunfei Wang, Jianhua Liu, Mei Yu, Jinyan Zhong, Qisen Zhou, Junming Qiu, Xiaoliang Zhang. SnO₂ Surface Halogenation to Improve Photovoltaic Performance of Perovskite Solar Cells [J]. Acta Phys. -Chim. Sin., 2021, 37(3): 2006030-.
[11]	Junjie Shi, Ziqi Hu, Yihao Yang, Yuxiang Bu, Zujin Shi. Stability and Formation Mechanism of Endohedral Metal Carbonitride Clusterfullerenes [J]. Acta Phys. -Chim. Sin., 2021, 37(10): 1907077-.
[12]	Xuezhu Xiao, Xiaofang Cao, Dongbo Zhao, Chunying Rong, Shubin Liu. Quantification of Molecular Basicity for Amines: a Combined Conceptual Density Functional Theory and Information-Theoretic Approach Study [J]. Acta Physico-Chimica Sinica, 2020, 36(11): 1906034-.
[13]	Zhichao Huang,Yazhong Dai,Xiaojie Wen,Dan Liu,Yuxuan Lin,Zhen Xu,Jian Pei,Kai Wu. Conformational Switching of Verdazyl Radicals on Au(111) [J]. Acta Physico-Chimica Sinica, 2020, 36(1): 1907043-.
[14]	Dan WANG,Xunlei DING,Henglu LIAO,Jiayu DAI. Methane Activation on (Au/Ag)₁-Doped Vanadium Oxide Clusters [J]. Acta Physico-Chimica Sinica, 2019, 35(9): 1005-1013.
[15]	Qiang CHEN,Li-Xue JIANG,Hai-Fang LI,Jiao-Jiao CHEN,Yan-Xia ZHAO,Sheng-Gui HE. Thermal Activation of Methane by Diatomic Vanadium Boride Cations [J]. Acta Physico-Chimica Sinica, 2019, 35(9): 1014-1020.

Recent Advances in the Optimally "Tuned" Range-Separated Density Functional Theory

RichHTML

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Recommended 0