@inproceedings{FackeldeyKrauseKrause2008, author = {Fackeldey, Konstantin and Krause, Dorian and Krause, Rolf}, title = {Quadrature and Implementation of the Weak Coupling Method}, 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}, booktitle = {Proceedings of the third Inter. Confer. on Comp. Meth. for Coupled Problems in Science and Engrg}, pages = {1023pp}, year = {2009}, language = {en} } @inproceedings{FackeldeyKrauseKrause2010, author = {Fackeldey, Konstantin and Krause, Dorian and Krause, Rolf}, title = {Numerical Validation of Constraints Based Multiscale Methods}, booktitle = {Lecture Notes in Computational Science and Engineering}, editor = {Griebel, Michael and Schweitzer, M.}, pages = {141 -- 154}, year = {2010}, language = {en} } @inproceedings{FackeldeyKrauseSchweitzer2008, author = {Fackeldey, Konstantin and Krause, Rolf and Schweitzer, M.}, title = {Stability of Energy Transfer in the Weak Coupling Method}, volume = {65}, booktitle = {Meshfree Methods for Partial Differential Equations IV}, editor = {Griebel, Michael and Schweitzer, M.}, pages = {111 -- 121}, year = {2008}, language = {en} } @inproceedings{FackeldeyKrause2007, author = {Fackeldey, Konstantin and Krause, Rolf}, title = {Solving Frictional Contact Problems with Multigrid Efficiency}, volume = {50}, booktitle = {Proc.of the 16th International Conference on Domain Decomposition Methods}, editor = {Widlund, Olof}, pages = {547 -- 554}, year = {2007}, language = {en} } @inproceedings{FackeldeyKrause2007, author = {Fackeldey, Konstantin and Krause, Rolf}, title = {Weak coupling in function space}, volume = {7}, booktitle = {Proc. Appl. Math. Mech.}, number = {1}, pages = {2020113pp}, year = {2007}, language = {en} } @inproceedings{FackeldeyKrause2008, author = {Fackeldey, Konstantin and Krause, Rolf}, title = {CM/MD Coupling - A Function Space Oriented Multiscale-Coupling Approach}, volume = {8}, booktitle = {Proc. Appl. Math. Mech.}, number = {1}, pages = {10495pp}, year = {2008}, language = {en} } @inproceedings{FackeldeyBujotzekWeber2012, author = {Fackeldey, Konstantin and Bujotzek, Alexander and Weber, Marcus}, title = {A meshless discretization method for Markov state models applied to explicit water peptide folding simulations}, volume = {89}, booktitle = {Meshfree Methods for Partial Differential Equations VI}, publisher = {Springer}, pages = {141 -- 154}, year = {2012}, language = {en} } @inproceedings{Fackeldey2012, author = {Fackeldey, Konstantin}, title = {Multiscale Methods in Time and Space}, volume = {17}, booktitle = {Progress in Industrial Mathematics at ECMI 2010}, pages = {619 -- 626}, year = {2012}, language = {en} } @inproceedings{FackeldeyBujotzek2014, author = {Fackeldey, Konstantin and Bujotzek, Alexander}, title = {Local Quantum-Like Updates in Classical Molecular Simulation Realized Within an Uncoupling-Coupling Approach}, volume = {19}, booktitle = {Progress in Industrial Mathematics at ECMI 2012}, doi = {10.1007/978-3-319-05365-3_42}, pages = {309 -- 313}, year = {2014}, abstract = {In this article a method to improve the precision of the classical molecular dynamics force field by solving an approximation problem with scattered quantum mechanical data is presented. This novel technique is based on two steps. In the first step a partition of unity scheme is used for partitioning the state space by meshfree basis functions. As a consequence the potential can be localized for each basis function. In a second step, for one state in each meshfree basis function, the precise QM-based charges are computed. These local QM-based charges are then used, to optimize the local potential function. The performance of this method is shown for the alanine tripeptide.}, language = {en} }