[Pw_forum] Excited State Gradients in TDDFT

yukihiro_okuno at fujifilm.co.jp yukihiro_okuno at fujifilm.co.jp
Thu Feb 2 07:47:33 CET 2012

Dear PWSCF users and developers.

I want to know the possibility of excited state gradients in TDDFT
implemented in

Quantum Espresso.

Can the PWSCF calculate the excited state gradients (Force of atoms in
excited state )

by PWSCF, or are there plan to develop the excited state gradient
calculation ?

The implementation of TDDFT in PWSCf uses lanczos method and does not

explicitly calculate the excited energy, and is it difficult to extend to

calculate force in this formalism ?


Yukihiro Okuno.
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