Vibrational Spectra

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Ivan V Oseledets - One of the best experts on this subject based on the ideXlab platform.

  • calculating Vibrational Spectra of molecules using tensor train decomposition
    Journal of Chemical Physics, 2016
    Co-Authors: Maxim Rakhuba, Ivan V Oseledets
    Abstract:

    We propose a new algorithm for calculation of Vibrational Spectra of molecules using tensor train decomposition. Under the assumption that eigenfunctions lie on a low-parametric manifold of low-rank tensors we suggest using well-known iterative methods that utilize matrix inversion (locally optimal block preconditioned conjugate gradient method, inverse iteration) and solve corresponding linear systems inexactly along this manifold. As an application, we accurately compute Vibrational Spectra (84 states) of acetonitrile molecule CH3CN on a laptop in one hour using only 100 MB of memory to represent all computed eigenfunctions.

  • calculating Vibrational Spectra of molecules using tensor train decomposition
    arXiv: Numerical Analysis, 2016
    Co-Authors: Maxim Rakhuba, Ivan V Oseledets
    Abstract:

    We propose a new algorithm for calculation of Vibrational Spectra of molecules using tensor train decomposition. Under the assumption that eigenfunctions lie on a low-parametric manifold of low-rank tensors we suggest using well-known iterative methods that utilize matrix inversion (LOBPCG, inverse iteration) and solve corresponding linear systems inexactly along this manifold. As an application, we accurately compute Vibrational Spectra (84 states) of acetonitrile molecule CH$_3$CN on a laptop in one hour using only $100$ MB of memory to represent all computed eigenfunctions.

Maxim Rakhuba - One of the best experts on this subject based on the ideXlab platform.

  • calculating Vibrational Spectra of molecules using tensor train decomposition
    Journal of Chemical Physics, 2016
    Co-Authors: Maxim Rakhuba, Ivan V Oseledets
    Abstract:

    We propose a new algorithm for calculation of Vibrational Spectra of molecules using tensor train decomposition. Under the assumption that eigenfunctions lie on a low-parametric manifold of low-rank tensors we suggest using well-known iterative methods that utilize matrix inversion (locally optimal block preconditioned conjugate gradient method, inverse iteration) and solve corresponding linear systems inexactly along this manifold. As an application, we accurately compute Vibrational Spectra (84 states) of acetonitrile molecule CH3CN on a laptop in one hour using only 100 MB of memory to represent all computed eigenfunctions.

  • calculating Vibrational Spectra of molecules using tensor train decomposition
    arXiv: Numerical Analysis, 2016
    Co-Authors: Maxim Rakhuba, Ivan V Oseledets
    Abstract:

    We propose a new algorithm for calculation of Vibrational Spectra of molecules using tensor train decomposition. Under the assumption that eigenfunctions lie on a low-parametric manifold of low-rank tensors we suggest using well-known iterative methods that utilize matrix inversion (LOBPCG, inverse iteration) and solve corresponding linear systems inexactly along this manifold. As an application, we accurately compute Vibrational Spectra (84 states) of acetonitrile molecule CH$_3$CN on a laptop in one hour using only $100$ MB of memory to represent all computed eigenfunctions.

S Muthunatesan - One of the best experts on this subject based on the ideXlab platform.

  • scaled quantum chemical studies on the Vibrational Spectra of 4 bromo benzonitrile
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2009
    Co-Authors: V Krishnakumar, N Surumbarkuzhali, S Muthunatesan
    Abstract:

    Abstract The Vibrational Spectra of 4-bromo benzonitrile have been reported. The fundamental Vibrational frequencies and intensity of Vibrational bands were evaluated using density functional theory (DFT) with the standard B3LYP/6-311+G basis set combination and were scaled using various scale factors which yielded a good agreement between observed and calculated frequencies. The Vibrational Spectra were interpreted with the aid of normal coordinate analysis. The results of the calculations were applied to simulated infrared and Raman Spectra of the title compound which showed excellent agreement with the observed Spectra.

V Krishnakumar - One of the best experts on this subject based on the ideXlab platform.

  • scaled quantum chemical studies on the Vibrational Spectra of 4 bromo benzonitrile
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2009
    Co-Authors: V Krishnakumar, N Surumbarkuzhali, S Muthunatesan
    Abstract:

    Abstract The Vibrational Spectra of 4-bromo benzonitrile have been reported. The fundamental Vibrational frequencies and intensity of Vibrational bands were evaluated using density functional theory (DFT) with the standard B3LYP/6-311+G basis set combination and were scaled using various scale factors which yielded a good agreement between observed and calculated frequencies. The Vibrational Spectra were interpreted with the aid of normal coordinate analysis. The results of the calculations were applied to simulated infrared and Raman Spectra of the title compound which showed excellent agreement with the observed Spectra.

O. V. Pulin - One of the best experts on this subject based on the ideXlab platform.