Dual vibration configuration interaction (DVCI). An efficient factorization of molecular Hamiltonian for high performance infrared spectrum computation.

Published: 22 Aug 2018 | Version 1 | DOI: 10.17632/pyvtx9d5xn.1
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Description of this data

Here is presented an original program based on molecular Schrödinger equations. It is dedicated to target specific states of infrared vibrational spectrum in a very precise way with a minimal usage of memory. An eigensolver combined with a new probing technique accumulates information along the iterations so that desired eigenpairs rapidly tend towards the variational limit. Basis set is augmented from the maximal components of residual vectors that usually require the construction of a big matrix block that here is bypassed with a new factorization of the Hamiltonian. The latest borrows the mathematical concept of duality and the second quantization formalism of quantum theory.

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This data is associated with the following publication:

Dual vibration configuration interaction (DVCI). An efficient factorization of molecular Hamiltonian for high performance infrared spectrum computation

Published in: Computer Physics Communications

Latest version

  • Version 1

    2018-08-22

    Published: 2018-08-22

    DOI: 10.17632/pyvtx9d5xn.1

    Cite this dataset

    Garnier, Romain (2018), “Dual vibration configuration interaction (DVCI). An efficient factorization of molecular Hamiltonian for high performance infrared spectrum computation.”, Mendeley Data, v1 http://dx.doi.org/10.17632/pyvtx9d5xn.1

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Computational Physics

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