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Rethinking first-principles electron transport theories with projection operators: The problems caused by partitioning the basis set

, and . The Journal of Chemical Physics, 139 (11): 114104 (September 2013)
DOI: 10.1063/1.4821176

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High Performance Computational Chemistry: NWChem and Fully Distributed Parallel Applications., , , , , , , , , and 5 other author(s). PARA, volume 1041 of Lecture Notes in Computer Science, page 278-294. Springer, (1995)Solving PDEs in irregular geometries with multiresolution methods I: Embedded Dirichlet boundary conditions., , and . Comput. Phys. Commun., 183 (1): 1-7 (2012)Toward high-performance computational chemistry: II. A scalable self-consistent field program., , , , , , , , , and 9 other author(s). J. Comput. Chem., 17 (1): 124-132 (1996)Developing a Computational Chemistry Framework for the Exascale Era., , , , , , , , and . Comput. Sci. Eng., 21 (2): 48-58 (2019)A domain-specific compiler for a parallel multiresolution adaptive numerical simulation environment., , , , , , and . SC, page 468-479. IEEE Computer Society, (2016)Deriving parametric multi-way recursive divide-and-conquer dynamic programming algorithms using polyhedral compilers., , , , , and . CGO, page 317-329. ACM, (2020)A64FX performance: experience on Ookami., , , , , , and . CLUSTER, page 711-718. IEEE, (2021)On Using Linux Kernel Huge Pages with FLASH, an Astrophysical Simulation Code., , , , , , and . CLUSTER, page 539-544. IEEE, (2022)Model-Driven SIMD Code Generation for a Multi-resolution Tensor Kernel., , , , and . IPDPS, page 1058-1067. IEEE, (2011)Global Arrays Parallel Programming Toolkit., , , , , and . Encyclopedia of Parallel Computing, Springer, (2011)