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A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods, and . Physical Chemistry Chemical Physics, (2005)Ab initio molecular dynamics simulation of a medium-sized water cluster anion: From an interior to a surface-located excess electron via a delocalized state, , , , and . JOURNAL OF PHYSICAL CHEMISTRY A, 112 (27): 6125-6133 (July 2008)COSTA: Communication-Optimal Shuffle and Transpose Algorithm with Process Relabeling., , , and . ISC, volume 12728 of Lecture Notes in Computer Science, page 217-236. Springer, (2021)On the parallel I/O optimality of linear algebra kernels: near-optimal matrix factorizations., , , , , , , , , and 1 other author(s). SC, page 70. ACM, (2021)Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases, and . The Journal of Chemical Physics, 127 (11): 114105 (2007)Pushing back the limit of ab-initio quantum transport simulations on hybrid supercomputers., , , , , and . SC, page 3:1-3:12. ACM, (2015)Red-blue pebbling revisited: near optimal parallel matrix-matrix multiplication., , , , , and . SC, page 24:1-24:22. ACM, (2019)GT4Py: High Performance Stencils for Weather and Climate Applications using Python., , , , , , , , , and 1 other author(s). CoRR, (2023)Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach, , , , , and . Computer Physics Communications, 167 (2): 103 - 128 (2005)Direct energy functional minimization under orthogonality constraints, , , and . The Journal of Chemical Physics, 128 (8): 084113 (2008)