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ЖУРНАЛЫ // Вестник Южно-Уральского государственного университета. Серия «Математика. Механика. Физика»

Вестн. Южно-Ур. ун-та. Сер. Матем. Мех. Физ., 2020, том 12, выпуск 1, страницы 55–62 (Mi vyurm439)

Basis set superposition error: effects of atomic basis set optimization on value of counterpoise correction
E. V. Anikina, V. P. Beskachko

Список литературы

1. B. Sakintuna, Y. Yürüm, “Templated porous carbons: a review article”, Industrial & engineering chemistry research, 44:9 (2005), 2893–2902  crossref
2. В.П. Бескачко, С.А. Созыкин, Е.Р. Соколова, “Механические свойства однослойных углеродных нанотрубок”, Все материалы. Энциклопедический справочник, 2010, № 7, 19–23 [Beskachko V.P., Sozykin S.A., Sokolova E.R., “The mechanical properties of single-walled carbon nanotubes”, All materials. Encyclopedic Handbook, 2010, no. 7, 19–23 (in Russ.)]
3. Y.D. Xia, Z.X. Yang, Y.Q. Zhu, “Porous carbon-based materials for hydrogen storage: advancement and challenges”, Journal of Materials Chemistry A, 1:33 (2013), 9365–9381  crossref
4. R.O. Jones, “Density functional theory: Its origins, rise to prominence, and future”, Reviews of Modern Physics, 87:3 (2015), 897–923  crossref
5. M.R.C. Hunt, S.J. Clark, “Extraordinarily Long-Ranged Structural Relaxation in Defective Achiral Carbon Nanotubes”, Physical Review Letters, 109:26 (2012), 265502  crossref
6. J. Junquera, Ó. Paz, D. Sánchez-Portal, E. Artacho, “Numerical atomic orbitals for linear-scaling calculations”, Physical Review B, 64:23 (2001), 235111  crossref
7. K. Lee, J. Yu, Y. Morikawa, “Comparison of localized basis and plane-wave basis for density-functional calculations of organic molecules on metals”, Physical Review B, 75:4 (2007), 045402  crossref
8. S.F. Boys, F. Bernardi, “The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors”, Molecular Physics, 100:1 (2002), 65–73; Boys S.F., Bernardi F., “The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors”, Molecular Physics, 19:4 (1970), 553–566  crossref
9. J.M. Soler, E. Artacho, J.D. Gale et al., “The SIESTA method for ab initio order-N materials simulation”, Journal of Physics-Condensed Matter, 14:11 (2002), 2745–2779  crossref
10. P. Ordejón, E.Artacho, J.M. Soler, “Self-consistent order-N density-functional calculations for very large systems”, Physical Review B, 53:16 (1996), R10441–R10444  crossref
11. G. Kresse, J. Furthmüller, “Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set”, Physical Review B, 54:16 (1996), 11169–11186  crossref
12. G. Kresse, D. Joubert, “From ultrasoft pseudopotentials to the projector augmented-wave method”, Physical Review B, 59:3 (1999), 1758–1775  crossref
13. D.M. Ceperley, B.J. Alder, “Ground State of the Electron Gas by a Stochastic Method”, Physical Review Letters, 45:7 (1980), 566–569  crossref
14. J.P. Perdew, K. Burke, M. Ernzerhof, “Generalized gradient approximation made simple”, Physical Review Letters, 77:18 (1996), 3865–3868  crossref
15. Abinit's Fritz-Haber-Institute (FHI) pseudo database, https://departments.icmab.es/leem/SIESTA_MATERIAL/Databases/Pseudopotentials/periodictable-intro.html (accessed 25.11.2018)
16. E. Artacho, D. Sánchez-Portal, P. Ordejón et al., “Linear-scaling ab-initio calculations for large and complex systems”, Physica Status Solidi B, 215:1 (1999), 809–817  crossref
17. Е.В. Аникина, В.П. Бескачко, “Оптимизация параметров базисного набора для моделирования адсорбции водорода на углеродных метананотрубках в пакете SIESTA”, Научный поиск, Материалы девятой научной конференции аспирантов и докторантов, Издательский центр ЮУрГУ, Челябинск, 2017, 126–134 [Anikina E.V., Beskachko V.P., “Basis Set Parameter Optimization for Hydrogen Adsorption on Carbon Metananotubes Simulation in SIESTA Package”, Scientific search, Proc. IX scientific conference of graduate and doctoral students, Izdatel'skiy tsentr YuUrGU, Chelyabinsk, 2017, 126–134 (in Russ.)]
18. K. Lejaeghere, V. Van Speybroeck, G. Van Oost, S. Cottenier, “Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals”, Critical Reviews in Solid State and Materials Sciences, 39:1 (2014), 1–24  crossref
19. K. Lejaeghere, G. Bihlmayer, T. Björkman et al., “Reproducibility in density functional theory calculations of solids”, Science, 351:6280 (2016), aad3000  crossref
20. J. Klimeš, A. Michaelides, “Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory”, The Journal of Chemical Physics, 137:12 (2012), 120901  crossref
21. P. Kostenetskiy, P. Semenikhina, “SUSU Supercomputer Resources for Industry and fundamental Science”, Global Smart Industry Conference (GloSIC) (Chelyabinsk, 2018), 2018, 1–7  crossref


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