| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
Prev
Next
|
|
|
Optimized numerical density functional theory calculation of rotationally symmetric jellium model systems |
| Guangdi Zhang(张广迪)1, Li Mao(毛力)1,2,†, and Hongxing Xu(徐红星)1,2,3,4,‡ |
1 School of Physics and Technology, Wuhan University, Wuhan 430070, China;
2 Wuhan Institute of Quantum Technology, Wuhan 430205, China;
3 School of Microelectronics, Wuhan University, Wuhan 430072, China;
4 Henan Academy of Sciences, Zhengzhou 450046, China |
|
|
|
|
Abstract In real space density functional theory calculations, the effective potential depends on the electron density, requiring self-consistent iterations, and numerous integrals at each step, making the process time-consuming. In our research, we propose an optimization method to expedite density functional theory (DFT) calculations for systems with large aspect ratios, such as metallic nanorods, nanowires, or scanning tunneling microscope tips. This method focuses on employing basis set to expand the electron density, Coulomb potential, and exchange-correlation potential. By precomputing integrals and caching redundant results, this expansion streamlines the integration process, significantly accelerating DFT computations. As a case study, we have applied this optimization to metallic nanorod systems of various radii and lengths, obtaining corresponding ground-state electron densities and potentials.
|
Received: 21 May 2024
Revised: 11 July 2024
Accepted manuscript online: 19 July 2024
|
|
PACS:
|
71.15.Mb
|
(Density functional theory, local density approximation, gradient and other corrections)
|
| |
02.60.Pn
|
(Numerical optimization)
|
| |
81.16.-c
|
(Methods of micro- and nanofabrication and processing)
|
|
| Fund: Project supported by the National Key Research and Development Program of China (Grant No. 2020YFA0211303) and the National Natural Science Foundation of China (Grant No. 91850207). |
Corresponding Authors:
Li Mao, Hongxing Xu
E-mail: maoli@whu.edu.cn;hxxu@whu.edu.cn
|
Cite this article:
Guangdi Zhang(张广迪), Li Mao(毛力), and Hongxing Xu(徐红星) Optimized numerical density functional theory calculation of rotationally symmetric jellium model systems 2024 Chin. Phys. B 33 107101
|
[1] Engel E 2011 Density functional theory (Berlin: Springer) pp. 109-169
[2] Li Z Z 2002 Solid State Theory (Beijing: Higher Education Press) pp. 329-341 (in Chinese)
[3] Burke K 2012 J. Chem. Phys. 136 150901
[4] Argaman N and Makov G 2000 Am. J. Phys. 68 69
[5] Runge E and Gross E K 1984 Phys. Rev. Lett. 52 997
[6] Marques M A and Gross E K 2004 Annu. Rev. Phys. Chem. 55 427
[7] Jia W L, Cao Z Y, Wang L, Fu J Y, Chi X B, Gao W G and Wang L W 2013 Comput. Phys. Commun. 184 9
[8] Jia W L, Fu J Y, Cao Z Y, Wang L, Chi X B, Gao W G and Wang L W 2013 J. Comput. Phys. 251 102
[9] Nitsche M A, Ferreria M, Mocskos E E and Gonzalez Lebrero M C 2014 J. Chem. Theory Comput. 10 959
[10] Ratcliff L E, Degomme A, Flores-Livas J A, Goedecker S and Genovese L 2018 J. Phys.: Condens. Matter 30 095901
[11] Das S, Motamarri P, Subramanian V, Rogers D M and Gavini V 2022 Comput. Phys. Commun. 280 108473
[12] Politzer P and Seminario J M 1995 Modern density functional theory: a tool for chemistry (Amsterdam: Elsevier) pp. 3-11
[13] Ghosh S K and Pal T 2007 Chem. Rev. 107 4797
[14] Romero I, Aizpurua J, Bryant G W and De Abajo F J G 2006 Opt. Express 14 9988
[15] Schuller J A, Barnard E S, Cai W, Jun Y C, White J S and Brongersma M L 2010 Nat. Mater. 9 193
[16] Baumberg J J, Aizpurua J, Mikkelsen M H and Smith D R 2019 Nat. Mater. 18 668
[17] Benz F, Schmidt M K, Dreismann A, Chikkaraddy R, Zhang Y, Demetriadou A, Carnegie C, Ohadi H, De Nijs B, Esteban R, Aizpurua J and Baumberg J J 2016 Science 354 726
[18] Hao E and Schatz G C 2004 J. Chem. Phys. 120 357
[19] Xu H X, Bjerneld E J, Kll M and Brjesson L 1999 Phys. Rev. Lett. 83 4357
[20] Michaels A M, Jiang J and Brus L 2000 J. Phys. Chem. B 104 11965
[21] Chen H J, Shao L, Li Q and Wang J F 2013 Chem. Soc. Rev. 42 2679
[22] Pines D 1953 Phys. Rev. 92 626
[23] Hopfield J 1958 Phys. Rev. 112 1555
[24] Elson J and Ritchie R 1971 Phys. Rev. B 4 4129
[25] Waks E and Sridharan D 2010 Phys. Rev. A 82 043845
[26] Li Z P and Xu H X 2007 J. Quant. Spectrosc. Radiat. Transfer 103 394
[27] Flatau P J, Fuller K A and Mackowski D W 1993 Appl. Opt. 32 3302
[28] Futamata M, Maruyama Y and Ishikawa M 2003 J. Phys. Chem. B 107 7607
[29] Mao L, Li Z P, Wu B and Xu H X 2009 Appl. Phys. Lett. 94 243102
[30] Zuloaga J, Prodan E and Nordlander P 2009 Nano Lett. 9 887
[31] Suo P F, Mao L, Shi J and Xu H X 2022 Nanomaterials 12 1746
[32] Magonov S N and Whangbo M H 2008 Surface analysis with STM and AFM: experimental and theoretical aspects of image analysis (New York: John Wiley & Sons) pp. 1-56
[33] Besenbacher F, Brorson M, Clausen B S, Helveg S, Hinnemann B, Kibsgaard J, Lauritsen J V, Moses P G, Nrskov J K and Topse H 2008 Catal. Today 130 86
[34] Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
[35] Perdew J P, Ruzsinszky A, Tao J, Staroverov V N, Scuseria G E and Csonka G I 2005 J. Chem. Phys. 123 062201
[36] Neese F, Wennmohs F, Hansen A and Becker U 2009 Chem. Phys. 356 98
[37] Hu W, Lin L and Yang C 2015 J. Chem. Phys. 143 124110
[38] Shimojo F, Kalia R K, Nakano A and Vashishta P 2001 Comput. Phys. Commun. 140 303
[39] Meng L, Yam C, Koo S, Chen Q, Wong N and Chen G 2012 J. Chem. Theory Comput. 8 1190
[40] Yam C, Meng L, Chen G, Chen Q and Wong N 2011 Phys. Chem. Chem. Phys. 13 14365
[41] Elstner M, Porezag D, Jungnickel G, Elsner J, Haugk M, Frauenheim T, Suhai S and Seifert G 1998 Phys. Rev. B 58 7260
[42] Elstner M and Seifert G 2014 Philos. Trans. R. Soc. A 372 20120483
[43] Koskinen P and Mkinen V 2009 Comput. Mater. Sci. 47 237
[44] Spiegelman F, Tarrat N, Cuny J, Dontot L, Posenitskiy E, Mart C, Simon A and Rapacioli M 2020 Adv. Phys. X 5 1710252
[45] Liu T X, Mao L, Pistol M E and Pryor C 2022 J. Phys.: Condens. Matter 34 125901
[46] Liu T X, Pistol M E, Pryor C and Mao L 2022 Comput. Mater. Sci. 211 111479
[47] Cui Q and Elstner M 2014 Phys. Chem. Chem. Phys. 16 14368
[48] Thiel W 2014 Wires. Comput. Mol. Sci. 4 145
[49] Mehta N, Casanova-Pez M and Goerigk L 2018 Phys. Chem. Chem. Phys. 20 23175
[50] Zhang G D, Mao L and Xu H X 2023 Acta Phys. Sin. 72 180302 (in Chinese)
[51] Schleder G R, Padilha A C, Acosta C M, Costa M and Fazzio A 2019 J. Phys. Mater. 2 032001
[52] Jinnouchi R and Asahi R 2017 J. Phys. Chem. Lett. 8 4279
[53] Ulissi Z W, Medford A J, Bligaard T and Nrskov J K 2017 Nat. Commun. 8 14621
[54] Faber F A, Hutchison L, Huang B, Gilmer J, Schoenholz S S, Dahl G E, Vinyals O, Kearnes S, Riley P F and Von Lilienfeld O A 2017 J. Chem. Theory Comput. 13 5255
[55] Dragoni D, Daff T D, Csnyi G and Marzari N 2018 Phys. Rev. Mater. 2 013808
[56] Wei J, Chu X, Sun X Y, Xu K, Deng H X, Chen J G, Wei Z M and Lei M 2019 InfoMat 1 338
[57] Hafner J 2008 J. Comput. Chem. 29 2044
[58] Marques M A, Castro A, Bertsch G F and Rubio A 2003 Comput. Phys. Commun. 151 60
[59] Frisch M J, Trucks G W, Schlegel H B, et al. 2016 Gaussian 16, Revision C.01 Gaussian Inc., Wallingford CT
[60] Fonseca Guerra C, Snijders J, Te Velde G T and Baerends E J 1998 Theor. Chem. Acc. 99 391
[61] Parr R G, Ceperley D M and Alder B J 1982 Phys. Rev. Lett. 45 95
[62] Russier V and Badiali J 1989 Phys. Rev. B 39 13193
[63] Brack M 1993 Rev. Mod. Phys. 65 677 |
| No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|
