Ghosh, Swarnava; Bhattacharya, Kaushik Spectral quadrature for the first principles study of crystal defects: application to magnesium. (English) Zbl 07518111 J. Comput. Phys. 456, Article ID 111035, 18 p. (2022). MSC: 81Vxx 82Bxx 65Yxx PDFBibTeX XMLCite \textit{S. Ghosh} and \textit{K. Bhattacharya}, J. Comput. Phys. 456, Article ID 111035, 18 p. (2022; Zbl 07518111) Full Text: DOI arXiv Link
Cimrman, Robert; Novák, Matyáš; Kolman, Radek; Tuma, Miroslav; Plešek, Jiří; Vackář, Jiří Convergence study of isogeometric analysis based on Bézier extraction in electronic structure calculations. (English) Zbl 1426.78032 Appl. Math. Comput. 319, 138-152 (2018). MSC: 78M10 74S05 65N25 74F15 78A10 PDFBibTeX XMLCite \textit{R. Cimrman} et al., Appl. Math. Comput. 319, 138--152 (2018; Zbl 1426.78032) Full Text: DOI arXiv Link
Banerjee, Amartya S.; Elliott, Ryan S.; James, Richard D. A spectral scheme for Kohn-Sham density functional theory of clusters. (English) Zbl 1351.81014 J. Comput. Phys. 287, 226-253 (2015). MSC: 81-08 82-08 65N35 65N25 81P68 82C10 PDFBibTeX XMLCite \textit{A. S. Banerjee} et al., J. Comput. Phys. 287, 226--253 (2015; Zbl 1351.81014) Full Text: DOI arXiv
Vecharynski, Eugene; Yang, Chao; Pask, John E. A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix. (English) Zbl 1349.65133 J. Comput. Phys. 290, 73-89 (2015). MSC: 65F15 65F08 15B57 PDFBibTeX XMLCite \textit{E. Vecharynski} et al., J. Comput. Phys. 290, 73--89 (2015; Zbl 1349.65133) Full Text: DOI arXiv
Motamarri, P.; Nowak, M. R.; Leiter, K.; Knap, J.; Gavini, V. Higher-order adaptive finite-element methods for Kohn-Sham density functional theory. (English) Zbl 1349.74331 J. Comput. Phys. 253, 308-343 (2013). MSC: 74S05 65N30 65D30 65N50 65R10 PDFBibTeX XMLCite \textit{P. Motamarri} et al., J. Comput. Phys. 253, 308--343 (2013; Zbl 1349.74331) Full Text: DOI arXiv