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A systematic approach to improving data locality across Fourier transforms and linear algebra operations.

, , , , and . ICS, page 329-341. ACM, (2021)

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Comparison of Nonlinear Conjugate-Gradient Methods for Computing the Electronic Properties of Nanostructure Architectures., , , , and . International Conference on Computational Science (3), volume 3516 of Lecture Notes in Computer Science, page 317-325. Springer, (2005)Large scale plane wave pseudopotential density functional theory calculations on GPU clusters., , , , , and . SC, page 71:1-71:10. ACM, (2011)Conjugate-gradient eigenvalue solvers in computing electronic properties of nanostructure architectures., , , , and . Int. J. Comput. Sci. Eng., 2 (3/4): 205-212 (2006)Parallel transport time-dependent density functional theory calculations with hybrid functional on summit., , and . SC, page 79:1-79:23. ACM, (2019)A constrained optimization algorithm for total energy minimization in electronic structure calculations., , and . J. Comput. Phys., 217 (2): 709-721 (2006)A small box Fast Fourier Transformation method for fast Poisson solutions in large systems., , and . Comput. Phys. Commun., 184 (12): 2693-2702 (2013)A Comparison of Different Communication Structures for Scalable Parallel Three Dimensional FFTs in First Principles Codes., , , , and . PARCO, volume 19 of Advances in Parallel Computing, page 107-116. IOS Press, (2009)A systematic approach to improving data locality across Fourier transforms and linear algebra operations., , , , and . ICS, page 329-341. ACM, (2021)SGO: A fast engine for ab initio atomic structure global optimization by differential evolution., , , , and . Comput. Phys. Commun., (2017)KSSOLV - a MATLAB toolbox for solving the Kohn-Sham equations., , , and . ACM Trans. Math. Softw., 36 (2): 10:1-10:35 (2009)