dc.contributor.author
Riedel, Jerome
dc.contributor.author
Gelß, Patrick
dc.contributor.author
Klein, Rupert
dc.contributor.author
Schmidt, Burkhard
dc.date.accessioned
2023-12-21T10:23:00Z
dc.date.available
2023-12-21T10:23:00Z
dc.identifier.uri
https://refubium.fu-berlin.de/handle/fub188/41246
dc.identifier.uri
http://dx.doi.org/10.17169/refubium-40967
dc.description.abstract
WaveTrain is an open-source software for numerical simulations of chain-like quantum systems with nearest-neighbor (NN) interactions only. The Python package is centered around tensor train (TT, or matrix product) format representations of Hamiltonian operators and (stationary or time-evolving) state vectors. It builds on the Python tensor train toolbox Scikit_tt, which provides efficient construction methods and storage schemes for the TT format. Its solvers for eigenvalue problems and linear differential equations are used in WaveTrain for the time-independent and time-dependent Schrödinger equations, respectively. Employing efficient decompositions to construct low-rank representations, the tensor-train ranks of state vectors are often found to depend only marginally on the chain length N. This results in the computational effort growing only slightly more than linearly with N, thus mitigating the curse of dimensionality. As a complement to the classes for full quantum mechanics, WaveTrain also contains classes for fully classical and mixed quantum–classical (Ehrenfest or mean field) dynamics of bipartite systems. The graphical capabilities allow visualization of quantum dynamics “on the fly,” with a choice of several different representations based on reduced density matrices. Even though developed for treating quasi-one-dimensional excitonic energy transport in molecular solids or conjugated organic polymers, including coupling to phonons, WaveTrain can be used for any kind of chain-like quantum systems, with or without periodic boundary conditions and with NN interactions only. The present work describes version 1.0 of our WaveTrain software, based on version 1.2 of scikit_tt, both of which are freely available from the GitHub platform where they will also be further developed. Moreover, WaveTrain is mirrored at SourceForge, within the framework of the WavePacket project for numerical quantum dynamics. Worked-out demonstration examples with complete input and output, including animated graphics, are available.
en
dc.format.extent
15 Seiten
dc.rights.uri
https://creativecommons.org/licenses/by/4.0/
dc.subject
Energy production
en
dc.subject.ddc
500 Naturwissenschaften und Mathematik::530 Physik::530 Physik
dc.title
WaveTrain: A Python package for numerical quantum mechanics of chain-like systems based on tensor trains
dc.type
Wissenschaftlicher Artikel
dc.identifier.sepid
95880
dcterms.bibliographicCitation.articlenumber
164801
dcterms.bibliographicCitation.doi
10.1063/5.0147314
dcterms.bibliographicCitation.journaltitle
The Journal of Chemical Physics
dcterms.bibliographicCitation.number
16
dcterms.bibliographicCitation.originalpublishername
American Institute of Physics (AIP)
dcterms.bibliographicCitation.volume
158
dcterms.bibliographicCitation.url
https://doi.org/10.1063/5.0147314
refubium.affiliation
Biologie, Chemie, Pharmazie
refubium.affiliation
Mathematik und Informatik
refubium.affiliation.other
Institut für Chemie und Biochemie
refubium.affiliation.other
Institut für Mathematik
refubium.note.author
Die Publikation wurde aus Open Access Publikationsgeldern der Freien Universität Berlin gefördert.
de
refubium.resourceType.isindependentpub
no
dcterms.accessRights.openaire
open access
dcterms.isPartOf.eissn
1089-7690