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Car-Parrinello Method., , , and . Encyclopedia of Parallel Computing, Springer, (2011)Dynamical Spatial Warping: A Novel Method for the Conformational Sampling of Biophysical Structure., , and . SIAM J. Sci. Comput., 30 (4): 2055-2083 (2008)OpenAtom: Scalable Ab-Initio Molecular Dynamics with Diverse Capabilities., , , , , , , , , and . ISC, volume 9697 of Lecture Notes in Computer Science, page 139-158. Springer, (2016)OpenAtom: Ab initio Molecular Dynamics for Petascale Platforms., , , , and . Parallel Science and Engineering Applications, CRC Press, (2013)Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed., , , and . J. Comput. Phys., (2016)A fine grained parallel smooth particle mesh Ewald algorithm for biophysical simulation studies: Application to the 6-D torus QCDOC supercomputer., , and . Comput. Phys. Commun., 177 (4): 362-377 (2007)Novel efficient techniques for computer simulation of magnetic recording., , , , and . IBM J. Res. Dev., 48 (2): 173-182 (2004)Performance of a Novel Algorithm for Perpendicular Magnetic Recording Simulation., , , , , and . IPDPS, IEEE Computer Society, (2002)Scalable GW software for quasiparticle properties using OpenAtom., , , , , , , , , and 1 other author(s). Comput. Phys. Commun., (2019)A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters, and . J. Chem. Phys., 110 (6): 2810--2821 (1999)