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 ? Sincerely, Yukihiro Okuno. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120202/2be0cb70/attachment-0001.htm
