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Matthew P. Kroonblawd

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Journal Articles

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2017
[j3]
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  - journals/siamsc/GhaleKMNPPSSH17
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Purnima Ghale, Matthew P. Kroonblawd, Sue Mniszewski, Christian F. A. Negre, Robert Pavel, Sergio Pino, Vivek Sardeshmukh, Guangjie Shi, Georg Hahn:
Task-based Parallel Computation of the Density Matrix in Quantum-based Molecular Dynamics using Graph Partitioning. SIAM J. Sci. Comput. 39(6) (2017)
2016
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Matthew P. Kroonblawd, Nithin Mathew, Shan Jiang, Thomas D. Sewell:
A generalized crystal-cutting method for modeling arbitrarily oriented crystals in 3D periodic simulation cells with applications to crystal-crystal interfaces. Comput. Phys. Commun. 207: 232-242 (2016)
2015
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Matthew P. Kroonblawd, Thomas D. Sewell:
Strategies for non-uniform sampling of molecular dynamics phase space trajectories of relaxation phenomena. Comput. Phys. Commun. 196: 143-148 (2015)

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