Question about charge difference density and transition density!

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3:57:05 PM PDT - Sun, May 11th 2014
Dear Huub,

I use nwdft/lr_tddft to calculate the excited states with TDDFT. I can get the eigenvectors of excited states, which represented the coefficients of the transition density matrix. But to generate the transition density cube is not easy to me.

For Difference density, I do not understand its definition, because I do not understand how to define the total density of excited state. From the eigen-equation of TDDFT. We can get the coefficients of the transition density matrix. But how to generate the total density of the excited state from the transition density?

For the reference: Filipp Furche, On the density matrix based approach to time-dependent density functional response theory, J. Chem. Phys., 2001, Vol. 114, Pages: 5982-5992. Eq(49).

   Thanks for your reply and kind help!
Edited On 8:43:51 AM PDT - Wed, Jul 23rd 2014 by Edoapra


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