Regarding the validity of the time-dependent Kohn–Sham approach for electron-nuclear dynamics via trajectory surface hopping
SA Fischer, BF Habenicht, AB Madrid… - The Journal of …, 2011 - pubs.aip.org
The implementation of fewest-switches surface-hopping (FSSH) within time-dependent
Kohn–Sham (TDKS) theory [Phys. Rev. Lett. 95, 163001 (2005)] has allowed us to study
successfully excited state dynamics involving many electronic states in a variety of molecular
and nanoscale systems, including chromophore–semiconductor interfaces, semiconductor
and metallic quantum dots, carbon nanotubes and graphene nanoribbons, etc. At the same
time, a concern has been raised that the KS orbital basis used in the calculation provides …
Kohn–Sham (TDKS) theory [Phys. Rev. Lett. 95, 163001 (2005)] has allowed us to study
successfully excited state dynamics involving many electronic states in a variety of molecular
and nanoscale systems, including chromophore–semiconductor interfaces, semiconductor
and metallic quantum dots, carbon nanotubes and graphene nanoribbons, etc. At the same
time, a concern has been raised that the KS orbital basis used in the calculation provides …