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Linear scaling electronic structure methods in chemistry and physics.

, and . Comput. Sci. Eng., 5 (4): 14-21 (2003)

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Linear scaling electronic structure methods. Rev. Mod. Phys., (1999)An assessment of the structural resolution of various fingerprints commonly used in machine learning., , , , , , , , and . Mach. Learn. Sci. Technol., 2 (1): 15018 (2021)Efficient solution of Poisson's equation with free boundary conditions, , , , and . The Journal of Chemical Physics, 125 (7): 074105 (2006)ABINIT: First-principles approach to material and nanosystem properties., , , , , , , , , and 23 other author(s). Comput. Phys. Commun., 180 (12): 2582-2615 (2009)Fast Radix 2, 3, 4, and 5 Kernels for Fast Fourier Transformations on Computers with Overlapping Multiply-Add Instructions.. SIAM J. Sci. Comput., 18 (6): 1605-1611 (1997)A customized 3D GPU Poisson solver for free boundary conditions., , and . Comput. Phys. Commun., 184 (8): 1815-1820 (2013)Linear scaling electronic structure methods in chemistry and physics., and . Comput. Sci. Eng., 5 (4): 14-21 (2003)Overlapping Computations with Communications and I/O Explicitly Using OpenMP Based Heterogeneous Threading Models., , , , , and . IWOMP, volume 7312 of Lecture Notes in Computer Science, page 267-270. Springer, (2012)Particle-Particle, Particle-Scaling function (P3S) algorithm for electrostatic problems in free boundary conditions, , and . J. Chem. Phys., (2007)submitted.Efficient and accurate three dimensional Poisson solver for surface problems, , and . (2007)cite arxiv:cond-mat/0703677Comment: 6 pages, 2 figures.