• Corpus ID: 202578095

Scalable approximation of Green's function for estimation of anharmonic energy corrections

  title={Scalable approximation of Green's function for estimation of anharmonic energy corrections},
  author={Prashant Rai and Khachik Sargsyan and Habib N. Najm and So Hirata},
  journal={arXiv: Chemical Physics},
A method based on separated integration to estimate anharmonic corrections to energy and vibration of molecules in a second-order diagrammatic vibrational many-body Green's function formalism has already been presented. A severe bottleneck in extending this approach to bigger molecules is that the storage of the Green's function scales exponentially with the number of atoms in the molecule. In this article, we present a method that overcomes this limitation by approximating the Green's function… 



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  • F. Otto
  • Computer Science
    The Journal of chemical physics
  • 2014
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