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A-VCI: A flexible method to efficiently compute vibrational spectra
Marc Odunlami
,
Vincent Le Bris
,
Didier Bégué
,
Isabelle Baraille
,
Olivier Coulaud
Article dans une revue
hal-01534134v1
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A-VCI: a flexible method to efficiently compute vibrational spectra
Isabelle Baraille
,
Didier Bégué
,
Olivier Coulaud
,
Vincent Le Bris
,
Marc Odunlami
[Research Report] RR-9043, Inria. 2017, pp.35
Rapport
hal-01485877v1
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Optimisation of the variational method for vibrational Hamiltonian eigenvalues computation
Romain Garnier
,
Vincent Le Bris
,
Didier Bégué
,
Olivier Coulaud
,
Isabelle Baraille
,
et al.
59th Souriau Colloquium: Colloque International de Théories Variationnelles, Jun 2015, Seignosse, France
Communication dans un congrès
hal-01179654v2
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Using computed infrared intensities for fast computation of vibrational spectra
Vincent Le Bris
,
Marc Odunlami
,
Didier Bégué
,
Isabelle Baraille
,
Olivier Coulaud
2019
Pré-publication, Document de travail
hal-02518243v1
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Using computed infrared intensities for the reduction of vibrational configuration interaction bases
Vincent Le Bris
,
Marc Odunlami
,
Didier Bégué
,
Isabelle Baraille
,
Olivier Coulaud
Article dans une revue
hal-02524533v1
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Adaptive vibrational configuration interaction (A-VCI): a posteriori error estimation to efficiently compute anharmonic IR spectra
Romain Garnier
,
Marc Odunlami
,
Vincent Le Bris
,
Didier Bégué
,
Isabelle Baraille
,
et al.
Journal of Chemical Physics, 2016, 144 (20)
Article dans une revue
hal-01310708v1
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Efficient basis selection for the computation of vibrational spectrum
Romain Garnier
,
Vincent Le Bris
,
Marc Odunlami
,
Didier Bégué
,
Isabelle Baraille
,
et al.
10th European Conference on Computational Chemistry, Aug 2015, Fulda, Germany
Communication dans un congrès
hal-01200748v1
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Extensions of the Siesta DFT Code for Simulation of Molecules
Olivier Coulaud
,
Patrice Bordat
,
Pierre Fayon
,
Vincent Le Bris
,
Isabelle Baraille
,
et al.
[Research Report] RR-8221, INRIA. 2013, pp.25
Rapport
hal-00787088v1
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