Let me ask a question about the differentiation of Non-Adiabatic Couplings (NACs), specifically the terms $D_{IJ}$ and $d_{ij}$.

According to the Pyxaid paper, the set of $D_{IJ}$ computed via Slater Determinant (SD) basis are equal to the set of $d_{ij}$ from a one-electron orbital basis; so $D_{IJ}$ is computed numerically by differentiating $d_{ij}$. According to Libra-X, however, $D_{IJ}$ is directly differentiated. $D_{IJ}$ in the latter case seems less precise than that in the former because $D_{IJ}$ = $d_{ij}$ * (non-unity couplings of one electron orbital basis).

How important is the difference?

  • 4
    $\begingroup$ Can you add links or references to the Pyxaid and Libra-X papers? It's difficult to answer the question without these. $\endgroup$ – pentavalentcarbon Aug 31 '17 at 13:04
  • $\begingroup$ Coincidentally I just came across this link, it's a starting point: groups.google.com/forum/#!forum/quantum-dynamics-hub $\endgroup$ – pentavalentcarbon Aug 31 '17 at 22:29
  • $\begingroup$ I'll ask this question in the google forum you showed me. Thank you! $\endgroup$ – kosuke Sep 1 '17 at 1:50

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Browse other questions tagged or ask your own question.