Li, Yongfeng; Liu, Haoyang; Wen, Zaiwen; Yuan, Ya-xiang Low-rank matrix iteration using polynomial-filtered subspace extraction. (English) Zbl 1452.65069 SIAM J. Sci. Comput. 42, No. 3, A1686-A1713 (2020). MSC: 65F15 65F55 90C06 90C22 90C25 PDF BibTeX XML Cite \textit{Y. Li} et al., SIAM J. Sci. Comput. 42, No. 3, A1686--A1713 (2020; Zbl 1452.65069) Full Text: DOI
Polizzi, Eric; Saad, Yousef Computational materials science and engineering. (English) Zbl 1455.65005 Grama, Ananth (ed.) et al., Parallel algorithms in computational science and engineering. Cham: Birkhäuser. Model. Simul. Sci. Eng. Technol., 123-150 (2020). MSC: 65-02 65F08 65F10 65F05 65Z05 PDF BibTeX XML Cite \textit{E. Polizzi} and \textit{Y. Saad}, in: Parallel algorithms in computational science and engineering. Cham: Birkhäuser. 123--150 (2020; Zbl 1455.65005) 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 PDF BibTeX XML Cite \textit{İ. Temizer} et al., J. Comput. Phys. 410, Article ID 109364, 26 p. (2020; Zbl 1436.82026) Full Text: DOI
Li, Ruipeng; Xi, Yuanzhe; Erlandson, Lucas; Saad, Yousef The eigenvalues slicing library (EVSL): algorithms, implementation, and software. (English) Zbl 1420.65050 SIAM J. Sci. Comput. 41, No. 4, C393-C415 (2019). MSC: 65F15 65F25 65F50 PDF BibTeX XML Cite \textit{R. Li} et al., SIAM J. Sci. Comput. 41, No. 4, C393--C415 (2019; Zbl 1420.65050) Full Text: DOI arXiv
Lin, Lin; Lu, Jianfeng; Ying, Lexing Numerical methods for Kohn-Sham density functional theory. (English) Zbl 07099162 Acta Numerica 28, 405-539 (2019). MSC: 65 PDF BibTeX XML Cite \textit{L. Lin} et al., Acta Numerica 28, 405--539 (2019; Zbl 07099162) Full Text: DOI
Li, Yingzhou; Lin, Lin Globally constructed adaptive local basis set for spectral projectors of second order differential operators. (English) Zbl 1409.65118 Multiscale Model. Simul. 17, No. 1, 92-116 (2019). MSC: 65Z05 65M99 PDF BibTeX XML Cite \textit{Y. Li} and \textit{L. Lin}, Multiscale Model. Simul. 17, No. 1, 92--116 (2019; Zbl 1409.65118) Full Text: DOI arXiv
Albrecht, Clelia; Klaar, Constanze; Pask, John Ernest; Schweitzer, Marc Alexander; Sukumar, N.; Ziegenhagel, Albert Orbital-enriched flat-top partition of unity method for the Schrödinger eigenproblem. (English) Zbl 1440.65163 Comput. Methods Appl. Mech. Eng. 342, 224-239 (2018). MSC: 65N25 81Q05 PDF BibTeX XML Cite \textit{C. Albrecht} et al., Comput. Methods Appl. Mech. Eng. 342, 224--239 (2018; Zbl 1440.65163) Full Text: DOI
Breuer, Alex; Wang, Xin-Cindy More robust Chebyshev filtering for SCF iteration, with applications in real-space DFT. (English) Zbl 1416.65149 J. Comput. Phys. 374, 27-46 (2018). MSC: 65H17 65Z05 81V10 PDF BibTeX XML Cite \textit{A. Breuer} and \textit{X.-C. Wang}, J. Comput. Phys. 374, 27--46 (2018; Zbl 1416.65149) Full Text: DOI
Xi, Yuanzhe; Li, Ruipeng; Saad, Yousef Fast computation of spectral densities for generalized eigenvalue problems. (English) Zbl 1416.65097 SIAM J. Sci. Comput. 40, No. 4, A2749-A2773 (2018). MSC: 65F15 15A18 65F10 65F50 PDF BibTeX XML Cite \textit{Y. Xi} et al., SIAM J. Sci. Comput. 40, No. 4, A2749--A2773 (2018; Zbl 1416.65097) Full Text: DOI arXiv
Ghale, Purnima; Kroonblawd, Matthew P.; Mniszewski, Sue; Negre, Christian F. A.; Pavel, Robert; Pino, Sergio; Sardeshmukh, Vivek; Shi, Guangjie; Hahn, Georg Task-based parallel computation of the density matrix in quantum-based molecular dynamics using graph partitioning. (English) Zbl 1383.82005 SIAM J. Sci. Comput. 39, No. 6, C466-C480 (2017). Reviewer: Vicenţiu D. Rădulescu (Craiova) MSC: 82-08 82-04 81V55 82C80 82B10 15-04 92E10 65Y05 82D60 PDF BibTeX XML Cite \textit{P. Ghale} et al., SIAM J. Sci. Comput. 39, No. 6, C466--C480 (2017; Zbl 1383.82005) Full Text: DOI
Li, Ruipeng; Saad, Yousef Low-rank correction methods for algebraic domain decomposition preconditioners. (English) Zbl 1371.65029 SIAM J. Matrix Anal. Appl. 38, No. 3, 807-828 (2017). MSC: 65F08 65F10 65Y05 65F50 65N55 65F25 35J05 74B05 PDF BibTeX XML Cite \textit{R. Li} and \textit{Y. Saad}, SIAM J. Matrix Anal. Appl. 38, No. 3, 807--828 (2017; Zbl 1371.65029) Full Text: DOI arXiv
Lu, Jianfeng; Yang, Haizhao Preconditioning orbital minimization method for planewave discretization. (English) Zbl 1365.65273 Multiscale Model. Simul. 15, No. 1, 254-273 (2017). MSC: 65P10 37M15 65F08 65M70 PDF BibTeX XML Cite \textit{J. Lu} and \textit{H. Yang}, Multiscale Model. Simul. 15, No. 1, 254--273 (2017; Zbl 1365.65273) Full Text: DOI arXiv
Pieper, Andreas; Kreutzer, Moritz; Alvermann, Andreas; Galgon, Martin; Fehske, Holger; Hager, Georg; Lang, Bruno; Wellein, Gerhard High-performance implementation of Chebyshev filter diagonalization for interior eigenvalue computations. (English) Zbl 1376.65055 J. Comput. Phys. 325, 226-243 (2016). MSC: 65F15 65F50 68M20 81V65 PDF BibTeX XML Cite \textit{A. Pieper} et al., J. Comput. Phys. 325, 226--243 (2016; Zbl 1376.65055) Full Text: DOI
Feldman, Baruch; Zhou, Yunkai A partitioned shift-without-invert algorithm to improve parallel eigensolution efficiency in real-space electronic transport. (English) Zbl 1380.65481 Comput. Phys. Commun. 207, 105-113 (2016). MSC: 65Z05 65F30 81V10 65Y05 PDF BibTeX XML Cite \textit{B. Feldman} and \textit{Y. Zhou}, Comput. Phys. Commun. 207, 105--113 (2016; Zbl 1380.65481) Full Text: DOI
Imakura, Akira; Du, Lei; Sakurai, Tetsuya Relationships among contour integral-based methods for solving generalized eigenvalue problems. (English) Zbl 1375.65058 Japan J. Ind. Appl. Math. 33, No. 3, 721-750 (2016). Reviewer: Frank Uhlig (Auburn) MSC: 65F15 65F50 65E05 30E20 PDF BibTeX XML Cite \textit{A. Imakura} et al., Japan J. Ind. Appl. Math. 33, No. 3, 721--750 (2016; Zbl 1375.65058) Full Text: DOI
Teng, Zhongming; Zhou, Yunkai; Li, Ren-Cang A block Chebyshev-Davidson method for linear response eigenvalue problems. (English) Zbl 1357.65046 Adv. Comput. Math. 42, No. 5, 1103-1128 (2016). Reviewer: Kanakadurga Sivakumar (Chennai) MSC: 65F15 PDF BibTeX XML Cite \textit{Z. Teng} et al., Adv. Comput. Math. 42, No. 5, 1103--1128 (2016; Zbl 1357.65046) Full Text: DOI
Xi, Yuanzhe; Saad, Yousef Computing partial spectra with least-squares rational filters. (English) Zbl 1351.65026 SIAM J. Sci. Comput. 38, No. 5, A3020-A3045 (2016). MSC: 65F15 65F10 65F20 PDF BibTeX XML Cite \textit{Y. Xi} and \textit{Y. Saad}, SIAM J. Sci. Comput. 38, No. 5, A3020--A3045 (2016; Zbl 1351.65026) Full Text: DOI
Li, Ruipeng; Xi, Yuanzhe; Vecharynski, Eugene; Yang, Chao; Saad, Yousef A thick-restart Lanczos algorithm with polynomial filtering for Hermitian eigenvalue problems. (English) Zbl 1348.65071 SIAM J. Sci. Comput. 38, No. 4, A2512-A2534 (2016). MSC: 65F15 PDF BibTeX XML Cite \textit{R. Li} et al., SIAM J. Sci. Comput. 38, No. 4, A2512--A2534 (2016; Zbl 1348.65071) Full Text: DOI arXiv
Lin, Lin; Saad, Yousef; Yang, Chao Approximating spectral densities of large matrices. (English) Zbl 1338.15026 SIAM Rev. 58, No. 1, 34-65 (2016). MSC: 15A18 65F15 PDF BibTeX XML Cite \textit{L. Lin} et al., SIAM Rev. 58, No. 1, 34--65 (2016; Zbl 1338.15026) Full Text: DOI arXiv
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 PDF BibTeX XML Cite \textit{A. S. Banerjee} et al., J. Comput. Phys. 287, 226--253 (2015; Zbl 1351.81014) Full Text: DOI
Zhou, Yunkai; Chelikowsky, James R.; Saad, Yousef Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn-Sham equation. (English) Zbl 1351.82098 J. Comput. Phys. 274, 770-782 (2014). MSC: 82C80 PDF BibTeX XML Cite \textit{Y. Zhou} et al., J. Comput. Phys. 274, 770--782 (2014; Zbl 1351.82098) Full Text: DOI
Cai, Yunfeng; Bai, Zhaojun; Pask, John E.; Sukumar, N. Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations. (English) Zbl 1349.81204 J. Comput. Phys. 255, 16-30 (2013). MSC: 81V55 PDF BibTeX XML Cite \textit{Y. Cai} et al., J. Comput. Phys. 255, 16--30 (2013; Zbl 1349.81204) Full Text: DOI
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 PDF BibTeX XML Cite \textit{P. Motamarri} et al., J. Comput. Phys. 253, 308--343 (2013; Zbl 1349.74331) Full Text: DOI
Lin, Lin; Shao, Sihong; E, Weinan Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory. (English) Zbl 1349.65168 J. Comput. Phys. 245, 205-217 (2013). MSC: 65H10 PDF BibTeX XML Cite \textit{L. Lin} et al., J. Comput. Phys. 245, 205--217 (2013; Zbl 1349.65168) Full Text: DOI arXiv
Liu, Jinn-Liang Mathematical modeling of semiconductor quantum dots based on the nonparabolic effective-mass approximation. (English) Zbl 1273.65162 Nanoscale Syst., Math. Model. Theory Appl. 1, 58-79 (2012). MSC: 65N06 65F15 35P30 81Q37 82D37 PDF BibTeX XML Cite \textit{J.-L. Liu}, Nanoscale Syst., Math. Model. Theory Appl. 1, 58--79 (2012; Zbl 1273.65162) Full Text: DOI
Soba, Alejandro; Bea, Edgar Alejandro; Houzeaux, Guillaume; Calmet, Hadrien; Cela, José María Real-space density functional theory and time dependent density functional theory using finite/infinite element methods. (English) Zbl 1266.78032 Comput. Phys. Commun. 183, No. 12, 2581-2588 (2012). MSC: 78M10 PDF BibTeX XML Cite \textit{A. Soba} et al., Comput. Phys. Commun. 183, No. 12, 2581--2588 (2012; Zbl 1266.78032) Full Text: DOI
Schofield, Grady; Chelikowsky, James R.; Saad, Yousef A spectrum slicing method for the Kohn-Sham problem. (English) Zbl 1264.82014 Comput. Phys. Commun. 183, No. 3, 497-505 (2012). MSC: 82B10 82-08 81V45 35Q55 35P30 65N25 65F15 65F50 PDF BibTeX XML Cite \textit{G. Schofield} et al., Comput. Phys. Commun. 183, No. 3, 497--505 (2012; Zbl 1264.82014) Full Text: DOI
Zhou, Yunkai Practical acceleration for computing the HITS expertrank vectors. (English) Zbl 1287.65027 J. Comput. Appl. Math. 236, No. 17, 4398-4409 (2012). Reviewer: Raffaella Pavani (Milano) MSC: 65F15 PDF BibTeX XML Cite \textit{Y. Zhou}, J. Comput. Appl. Math. 236, No. 17, 4398--4409 (2012; Zbl 1287.65027) Full Text: DOI
Zhou, Yunkai; Li, Ren-Cang Bounding the spectrum of large Hermitian matrices. (English) Zbl 1221.15022 Linear Algebra Appl. 435, No. 3, 480-493 (2011). Reviewer: Mihail Voicu (Iaşi) MSC: 15A18 15B57 65F15 PDF BibTeX XML Cite \textit{Y. Zhou} and \textit{R.-C. Li}, Linear Algebra Appl. 435, No. 3, 480--493 (2011; Zbl 1221.15022) Full Text: DOI
Zhou, Yunkai A block Chebyshev-Davidson method with inner-outer restart for large eigenvalue problems. (English) Zbl 1203.65077 J. Comput. Phys. 229, No. 24, 9188-9200 (2010). MSC: 65F15 15B57 PDF BibTeX XML Cite \textit{Y. Zhou}, J. Comput. Phys. 229, No. 24, 9188--9200 (2010; Zbl 1203.65077) Full Text: DOI
Iwata, Jun-Ichi; Takahashi, Daisuke; Oshiyama, Atsushi; Boku, Taisuke; Shiraishi, Kenji; Okada, Susumu; Yabana, Kazuhiro A massively-parallel electronic-structure calculations based on real-space density functional theory. (English) Zbl 1186.82005 J. Comput. Phys. 229, No. 6, 2339-2363 (2010). MSC: 82-08 82B80 82D20 65Y05 90C52 65N06 PDF BibTeX XML Cite \textit{J.-I. Iwata} et al., J. Comput. Phys. 229, No. 6, 2339--2363 (2010; Zbl 1186.82005) Full Text: DOI
Anderson, Christopher R. Efficient solution of the Schrödinger-Poisson equations in layered semiconductor devices. (English) Zbl 1169.82020 J. Comput. Phys. 228, No. 13, 4745-4756 (2009). MSC: 82D37 65N06 65L06 35J10 PDF BibTeX XML Cite \textit{C. R. Anderson}, J. Comput. Phys. 228, No. 13, 4745--4756 (2009; Zbl 1169.82020) Full Text: DOI