%0 Journal Article %1 springerlink:10.1007/s10910-011-9874-8 %A Dey, Bijoy %D 2011 %I Springer Netherlands %J Journal of Mathematical Chemistry %K chemistry classical control dimension dynamics mechanics molecular optimal physics projection reduction theory %N 9 %P 2032-2052 %R 10.1007/s10910-011-9874-8 %T Optimal non-linear dimension reduction scheme for classical molecular dynamics %U http://dx.doi.org/10.1007/s10910-011-9874-8 %V 49 %X The optimal creation of a reduced space that effectively captures the long timescale dynamics of a non-linear molecular system over a range of frequencies is described. The technique builds on a previously developed subspace method based on linear constant projective transformation of the original full space. The present work attempts to propose transformation that are spatially dependent thereby leading to an effective subspace for better representing the dynamics of interests. The algorithm seeks out an optimal transformation consistent with desired low frequency motion in a rather general way. The method is demonstrated for a six-dimensional nonlinear system reduced to two-dimensions. Superior performance is found in evaluating ensemble-averaged classical dynamical properties.

@article{springerlink:10.1007/s10910-011-9874-8, abstract = {The optimal creation of a reduced space that effectively captures the long timescale dynamics of a non-linear molecular system over a range of frequencies is described. The technique builds on a previously developed subspace method based on linear constant projective transformation of the original full space. The present work attempts to propose transformation that are spatially dependent thereby leading to an effective subspace for better representing the dynamics of interests. The algorithm seeks out an optimal transformation consistent with desired low frequency motion in a rather general way. The method is demonstrated for a six-dimensional nonlinear system reduced to two-dimensions. Superior performance is found in evaluating ensemble-averaged classical dynamical properties.}, added-at = {2011-09-23T03:21:11.000+0200}, affiliation = {Chemistry Department, Augustana College, Sioux Falls, SD 57197, USA}, author = {Dey, Bijoy}, biburl = {https://www.bibsonomy.org/bibtex/2a6fc8c883247d060780bb86437d85a7c/drmatusek}, description = {SpringerLink - Journal of Mathematical Chemistry, Volume 49, Number 9}, doi = {10.1007/s10910-011-9874-8}, interhash = {f5d97d5fbc276fb9fda4c5fd8feecfa3}, intrahash = {a6fc8c883247d060780bb86437d85a7c}, issn = {0259-9791}, journal = {Journal of Mathematical Chemistry}, keyword = {Chemistry and Materials Science}, keywords = {chemistry classical control dimension dynamics mechanics molecular optimal physics projection reduction theory}, month = {October}, number = 9, pages = {2032-2052}, publisher = {Springer Netherlands}, timestamp = {2012-11-15T00:04:55.000+0100}, title = {Optimal non-linear dimension reduction scheme for classical molecular dynamics}, url = {http://dx.doi.org/10.1007/s10910-011-9874-8}, volume = 49, year = 2011 }