Numerical stability of time-dependent coupled-cluster methods for many-electron dynamics in intense laser pulses.

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ID: 101674
2020
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Abstract
We investigate the numerical stability of time-dependent coupled-cluster theory for many-electron dynamics in intense laser pulses, comparing two coupled-cluster formulations with full configuration interaction theory. Our numerical experiments show that orbital-adaptive time-dependent coupled-cluster doubles (OATDCCD) theory offers significantly improved stability compared with the conventional Hartree-Fock-based time-dependent coupled-cluster singles-and-doubles (TDCCSD) formulation. The improved stability stems from greatly reduced oscillations in the doubles amplitudes, which, in turn, can be traced to the dynamic biorthonormal reference determinants of OATDCCD theory. As long as these are good approximations to the Brueckner determinant, OATDCCD theory is numerically stable. We propose the reference weight as a diagnostic quantity to identify situations where the TDCCSD and OATDCCD theories become unstable.
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kristiansen2020numericalthe Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Kristiansen, Håkon Emil;Schøyen, Øyvind Sigmundson;Kvaal, Simen;Pedersen, Thomas Bondo;
Journal The Journal of Chemical Physics
Year 2020
DOI
10.1063/1.5142276
URL
Keywords
high pressure feps3 first principles calculations insulator-to-metal transition layered compound

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