5
$\begingroup$

In this reference, the author investigates electronic population dynamics from a MCTDH calculation. My question is how to generate state populations over time from an MCTDH calculation? Is there a formula for that?

$\endgroup$
7
$\begingroup$

The part of the paper where they give the formula for the populations is here:

"The timedependent (TD) vibronic wavefunction of the system is computed solving the TD Schroedinger Equation. It is written as $|\Psi_i(\mathbf{q},t)\rangle = \sum_i |d_i\rangle |\Psi(\mathbf{q},t)\rangle$ so that electronic populations are simply $P_i(t) = \langle \Psi_i (\mathbf{q},t) | \Psi_i (\mathbf{q},t) \rangle$."

Basically you propagate the wavefunctions for each state labeled by $i$ using MCTDH, and then do the inner products $\langle \psi_i | \psi_i \rangle$ for each $i$.

$\endgroup$
2
  • $\begingroup$ Thanks for the answer. May I ask the state population here is adiabatic state or diabatic state? $\endgroup$ – Paulie Bao May 3 at 1:36
  • $\begingroup$ I closed the paper, but if I recall correctly, the $d_i$ were diabatic states. $\endgroup$ – Nike Dattani May 3 at 1:38

Your Answer

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

Not the answer you're looking for? Browse other questions tagged or ask your own question.