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Crisostomo, Steven; Pederson, Ryan; Kozlowski, John; Kalita, Bhupalee; Cancio, Antonio C.; Datchev, Kiril; Wasserman, Adam; Song, Suhwan; Burke, Kieron Seven useful questions in density functional theory. (English) Zbl 07680388 Lett. Math. Phys. 113, No. 2, Paper No. 42, 39 p. (2023). MSC: 82M36 81-XX PDFBibTeX XMLCite \textit{S. Crisostomo} et al., Lett. Math. Phys. 113, No. 2, Paper No. 42, 39 p. (2023; Zbl 07680388) Full Text: DOI arXiv
Gao, Bin; Hu, Guanghui; Kuang, Yang; Liu, Xin An orthogonalization-free parallelizable framework for all-electron calculations in density functional theory. (English) Zbl 1491.35402 SIAM J. Sci. Comput. 44, No. 3, B723-B745 (2022). MSC: 35Q55 82M36 65N30 49M41 90C06 65Y05 65N55 65P30 PDFBibTeX XMLCite \textit{B. Gao} et al., SIAM J. Sci. Comput. 44, No. 3, B723--B745 (2022; Zbl 1491.35402) Full Text: DOI arXiv
Herbst, Michael F.; Levitt, Antoine A robust and efficient line search for self-consistent field iterations. (English) Zbl 07525125 J. Comput. Phys. 459, Article ID 111127, 17 p. (2022). MSC: 65Fxx 35Qxx 81Vxx PDFBibTeX XMLCite \textit{M. F. Herbst} and \textit{A. Levitt}, J. Comput. Phys. 459, Article ID 111127, 17 p. (2022; Zbl 07525125) Full Text: DOI arXiv
Vaughn, Nathan; Gavini, Vikram; Krasny, Robert Treecode-accelerated Green iteration for Kohn-Sham density functional theory. (English) Zbl 07506532 J. Comput. Phys. 430, Article ID 110101, 22 p. (2021). MSC: 65Nxx 65Dxx 78Axx PDFBibTeX XMLCite \textit{N. Vaughn} et al., J. Comput. Phys. 430, Article ID 110101, 22 p. (2021; Zbl 07506532) Full Text: DOI arXiv
Temizer, İ. Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods. (English) Zbl 1507.65253 Comput. Methods Appl. Mech. Eng. 386, Article ID 114094, 20 p. (2021). MSC: 65N30 65D07 65N25 PDFBibTeX XMLCite \textit{İ. Temizer}, Comput. Methods Appl. Mech. Eng. 386, Article ID 114094, 20 p. (2021; Zbl 1507.65253) Full Text: DOI
Temizer, İ.; Motamarri, P.; Gavini, V. NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations. (English) Zbl 1436.82026 J. Comput. Phys. 410, Article ID 109364, 26 p. (2020). MSC: 82M36 82M10 PDFBibTeX XMLCite \textit{İ. Temizer} et al., J. Comput. Phys. 410, Article ID 109364, 26 p. (2020; Zbl 1436.82026) Full Text: DOI
Shen, Yedan; Kuang, Yang; Hu, Guanghui An asymptotics-based adaptive finite element method for Kohn-Sham equation. (English) Zbl 1419.65122 J. Sci. Comput. 79, No. 1, 464-492 (2019). MSC: 65N30 65N15 65N50 82-08 35Q82 35Q55 PDFBibTeX XMLCite \textit{Y. Shen} et al., J. Sci. Comput. 79, No. 1, 464--492 (2019; Zbl 1419.65122) Full Text: DOI
Sprengel, M.; Ciaramella, G.; Borzì, A. Investigation of optimal control problems governed by a time-dependent Kohn-Sham model. (English) Zbl 1407.35170 J. Dyn. Control Syst. 24, No. 4, 657-679 (2018). MSC: 35Q40 49J20 81Q93 PDFBibTeX XMLCite \textit{M. Sprengel} et al., J. Dyn. Control Syst. 24, No. 4, 657--679 (2018; Zbl 1407.35170) Full Text: DOI arXiv
Braun, Moritz; Obodo, Kingsley O. Multi-domain muffin tin finite element density functional calculations for small molecules. (English) Zbl 1371.92144 Comput. Math. Appl. 74, No. 1, 35-44 (2017). MSC: 92E10 65N30 PDFBibTeX XMLCite \textit{M. Braun} and \textit{K. O. Obodo}, Comput. Math. Appl. 74, No. 1, 35--44 (2017; Zbl 1371.92144) Full Text: DOI
Bao, Gang; Hu, Guanghui; Liu, Di Numerical solution of the Kohn-Sham equation by finite element methods with an adaptive mesh redistribution technique. (English) Zbl 1272.82003 J. Sci. Comput. 55, No. 2, 372-391 (2013). MSC: 82-08 65N30 65N50 65F15 65F08 PDFBibTeX XMLCite \textit{G. Bao} et al., J. Sci. Comput. 55, No. 2, 372--391 (2013; Zbl 1272.82003) Full Text: DOI
Bao, Gang; Hu, Guanghui; Liu, Di An \(h\)-adaptive finite element solver for the calculations of the electronic structures. (English) Zbl 1245.65125 J. Comput. Phys. 231, No. 14, 4967-4979 (2012). MSC: 65M60 PDFBibTeX XMLCite \textit{G. Bao} et al., J. Comput. Phys. 231, No. 14, 4967--4979 (2012; Zbl 1245.65125) Full Text: DOI