Variational Tensor Approach for Approximating the Rare-Event Kinetics of Macromolecular Systems
| dc.contributor.author | Nüske, Feliks | |
| dc.contributor.author | Schneider, Reinhold | |
| dc.contributor.author | Vitalini, Francesca | |
| dc.contributor.author | Noé, Frank | |
| dc.date.accessioned | 2021-12-17T10:13:00Z | |
| dc.date.available | 2021-12-17T10:13:00Z | |
| dc.date.issued | 2015-12-01 | |
| dc.description.abstract | Essential information about the stationary and slow kinetic properties of macromolecules is contained in the eigenvalues and eigenfunctions of the dynamical operator of the molecular dynamics. A recent variational formulation allows to optimally approximate these eigenvalues and eigenfunctions when a basis set for the eigenfunctions is provided. In this study, we propose that a suitable choice of basis functions is given by products of one-coordinate basis functions, which describe changes along internal molecular coordinates, such as dihedral angles or distances. A sparse tensor product approach is employed in order to avoid a combinatorial explosion of products, i.e. of the basis-set size. Our results suggest that the high-dimensional eigenfunctions can be well approximated with relatively small basis set sizes. | en |
| dc.identifier.issn | 2197-8085 | |
| dc.identifier.uri | https://depositonce.tu-berlin.de/handle/11303/15833 | |
| dc.identifier.uri | http://dx.doi.org/10.14279/depositonce-14606 | |
| dc.language.iso | en | en |
| dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | en |
| dc.subject.ddc | 510 Mathematik | en |
| dc.subject.other | computational methods | en |
| dc.subject.other | macromolecular systems | en |
| dc.subject.other | kinetics | en |
| dc.subject.other | eigenvalues | en |
| dc.subject.other | eigenfunctions | en |
| dc.title | Variational Tensor Approach for Approximating the Rare-Event Kinetics of Macromolecular Systems | en |
| dc.type | Research Paper | en |
| dc.type.version | submittedVersion | en |
| tub.accessrights.dnb | free | en |
| tub.affiliation | Fak. 2 Mathematik und Naturwissenschaften::Inst. Mathematik | de |
| tub.affiliation.faculty | Fak. 2 Mathematik und Naturwissenschaften | de |
| tub.affiliation.institute | Inst. Mathematik | de |
| tub.publisher.universityorinstitution | Technische Universität Berlin | en |
| tub.series.issuenumber | 2015, 30 | en |
| tub.series.name | Preprint-Reihe des Instituts für Mathematik, Technische Universität Berlin | en |
| tub.subject.msc2000 | 92-08 Computational methods | en |
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