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@ARTICLE{FernandezCorral:589161,
      author       = {Fernandez Corral, Alvaro and Vogt, Emil and Iske, Armin and
                      Saleh, Yahya and Küpper, Jochen and Yachmenev, Andrey},
      title        = {{C}omputing {E}xcited {S}tates of {M}olecules {U}sing
                      {N}ormalizing {F}lows},
      journal      = {Journal of chemical theory and computation},
      volume       = {21},
      number       = {10},
      issn         = {1549-9618},
      publisher    = {[Verlag nicht ermittelbar]},
      reportid     = {PUBDB-2023-05096, arXiv:2308.16468},
      pages        = {5221 - 5229},
      year         = {2025},
      abstract     = {Calculations of highly excited and delocalizedmolecular
                      vibrational states are computationally challenging
                      tasks,which strongly depend on the choice of coordinates for
                      describingvibrational motions. We introduce a new method
                      that leveragesnormalizing flows, i.e, parametrized
                      invertible functions, to learnoptimal vibrational
                      coordinates that satisfy the variational principle.This
                      approach produces coordinates tailored to the vibrational
                      problem at hand, significantly increasing the accuracy and
                      enhancingthe basis set convergence of the calculated energy
                      spectrum. The efficiency of the method is demonstrated in
                      calculations of the 100lowest excited vibrational states of
                      H$_2$S, H$_2$CO, and HCN/HNC. The method effectively
                      captures the essential vibrational behaviorof molecules by
                      enhancing the separability of the Hamiltonian and hence
                      allows for an effective assignment of approximate
                      quantumnumbers. We demonstrate that the optimized
                      coordinates are transferable across different levels of
                      basis set truncation, enabling acost-efficient protocol for
                      computing vibrational spectra of high-dimensional systems.},
      cin          = {FS-CFEL-CMI / UNI/CUI / UNI/EXP},
      ddc          = {610},
      cid          = {I:(DE-H253)FS-CFEL-CMI-20220405 /
                      $I:(DE-H253)UNI_CUI-20121230$ /
                      $I:(DE-H253)UNI_EXP-20120731$},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631) / HIDSS-0002 - DASHH: Data Science in Hamburg -
                      Helmholtz Graduate School for the Structure of Matter
                      $(2019_IVF-HIDSS-0002)$ / DFG project 390715994 - EXC 2056:
                      CUI: Advanced Imaging of Matter (390715994) / DFG project
                      194651731 - EXC 1074: Hamburger Zentrum für ultraschnelle
                      Beobachtung (CUI): Struktur, Dynamik und Kontrolle von
                      Materie auf atomarer Skala (194651731)},
      pid          = {G:(DE-HGF)POF4-631 / $G:(DE-HGF)2019_IVF-HIDSS-0002$ /
                      G:(GEPRIS)390715994 / G:(GEPRIS)194651731},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:40374563},
      eprint       = {2308.16468},
      howpublished = {arXiv:2308.16468},
      archivePrefix = {arXiv},
      SLACcitation = {$\%\%CITATION$ = $arXiv:2308.16468;\%\%$},
      doi          = {10.1021/acs.jctc.5c00590},
      url          = {https://bib-pubdb1.desy.de/record/589161},
}