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@ARTICLE{Saleh:589162,
      author       = {Saleh, Yahya and Fernandez Corral, Alvaro and Iske, Armin
                      and Küpper, Jochen and Yachmenev, Andrey},
      title        = {{C}omputing excited states of molecules using normalizing
                      flows},
      reportid     = {PUBDB-2023-05097, arXiv:2308.16468},
      year         = {2023},
      abstract     = {We present a new nonlinear variational framework for
                      simultaneously computing ground and excited states of
                      quantum systems. Our approach is based on approximating
                      wavefunctions in the linear span of basis functions that are
                      augmented and optimized $\emph{via}$ composition with
                      normalizing flows. The accuracy and efficiency of our
                      approach are demonstrated in the calculations of a large
                      number of vibrational states of the triatomic H$_2$S
                      molecule as well as ground and several excited electronic
                      states of prototypical one-electron systems including the
                      hydrogen atom, the molecular hydrogen ion, and a carbon atom
                      in a single-active-electron approximation. The results
                      demonstrate significant improvements in the accuracy of
                      energy predictions and accelerated basis-set convergence
                      even when using normalizing flows with a small number of
                      parameters. The present approach can be also seen as the
                      optimization of a set of intrinsic coordinates that best
                      capture the underlying physics within the given basis set.},
      cin          = {FS-CFEL-CMI},
      ddc          = {530},
      cid          = {I:(DE-H253)FS-CFEL-CMI-20220405},
      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)25},
      eprint       = {2308.16468},
      howpublished = {arXiv:2308.16468},
      archivePrefix = {arXiv},
      SLACcitation = {$\%\%CITATION$ = $arXiv:2308.16468;\%\%$},
      url          = {https://bib-pubdb1.desy.de/record/589162},
}