@misc{KrauseFackeldeyKrause, author = {Krause, Dorian and Fackeldey, Konstantin and Krause, Rolf}, title = {A parallel multiscale simulation toolbox for coupling molecular dynamics and finite elements}, issn = {1438-0064}, doi = {10.1007/978-3-319-00786-1_14}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-42354}, abstract = {It is the ultimate goal of concurrent multiscale methods to provide computational tools that allow to simulation physical processes with the accuracy of micro-scale and the computational speed of macro-scale models. As a matter of fact, the efficient and scalable implementation of concurrent multiscale methods on clusters and supercomputers is a complicated endeavor. In this article we present the parallel multiscale simulation tool MACI which has been designed for efficient coupling between molecular dynamics and finite element codes. We propose a specification for a thin yet versatile interface for the coupling of molecular dynamics and finite element codes in a modular fashion. Further we discuss the parallelization strategy pursued in MACI, in particular, focusing on the parallel assembly of transfer operators and their efficient execution.}, language = {en} } @article{FackeldeyKrauseKrauseetal.2011, author = {Fackeldey, Konstantin and Krause, Dorian and Krause, Rolf and Lenzen, Christoph}, title = {Coupling Molecular Dynamics and Continua with Weak Constraints}, series = {SIAM Multiscale Model. Simul.}, volume = {9}, journal = {SIAM Multiscale Model. Simul.}, doi = {/10.1137/100782097}, pages = {1459 -- 1494}, year = {2011}, language = {en} } @inproceedings{FackeldeyKrauseKrause2010, author = {Fackeldey, Konstantin and Krause, Dorian and Krause, Rolf}, title = {Numerical Validation of Constraints Based Multiscale Methods}, series = {Lecture Notes in Computational Science and Engineering}, booktitle = {Lecture Notes in Computational Science and Engineering}, editor = {Griebel, Michael and Schweitzer, M.}, pages = {141 -- 154}, year = {2010}, language = {en} } @inproceedings{FackeldeyKrauseKrause2008, author = {Fackeldey, Konstantin and Krause, Dorian and Krause, Rolf}, title = {Quadrature and Implementation of the Weak Coupling Method}, series = {MMM 2008: Proceedings of the 4th International Conference on Multiscale Materials Modelling, 27-31 October 2008, Tallahassee, Fla.}, booktitle = {MMM 2008: Proceedings of the 4th International Conference on Multiscale Materials Modelling, 27-31 October 2008, Tallahassee, Fla.}, pages = {62 -- 65}, year = {2008}, language = {en} } @inproceedings{FackeldeyKrauseKrause2009, author = {Fackeldey, Konstantin and Krause, Dorian and Krause, Rolf}, title = {Weak Coupling Algorithms in Multiscale Simulations}, series = {Proceedings of the third Inter. Confer. on Comp. Meth. for Coupled Problems in Science and Engrg}, booktitle = {Proceedings of the third Inter. Confer. on Comp. Meth. for Coupled Problems in Science and Engrg}, pages = {1023pp}, year = {2009}, language = {en} } @article{KrauseFackeldeyKrause2014, author = {Krause, Dorian and Fackeldey, Konstantin and Krause, Rolf}, title = {A Parallel Multiscale Simulation Toolbox for Coupling Molecular Dynamics and Finite Elements}, series = {Singular Phenomena and Scaling in Mathematical Models}, journal = {Singular Phenomena and Scaling in Mathematical Models}, editor = {Griebel, Michael}, publisher = {Springer International Publishing}, doi = {10.1007/978-3-319-00786-1_14}, pages = {327 -- 346}, year = {2014}, language = {en} }