[CPMD-list] CPMD response functions calculations

MANUEL PEREZ JIGATO mpj at fyslab.hut.fi
Fri Aug 23 17:41:55 CEST 2002


hi

i have seen some options in cpmd to compute response properties
and dipole moments.
magnetic responses for NMR seem to be clearly documented

is there any optical response or dynamical response/ dynamic 
dielectric functions implemented

as a reference point i would mention a tddft paper on finite systems
apperaing in the publication list at the cpmd website:

    Doltsinis NL, Sprik M
          Electronic excitation spectra from time-dependent density
          functional response theory using plane-wave methods
          CHEM PHYS LETT 330 (5-6): 563-569 NOV 17 2000

i would appreciate any information on dynamical response (optical) on
periodic systems. ( i have the impresion that if cpmd can do magnetic
response, it must be able to do with no effort optical response).

regads

 mpj








More information about the CPMD-list mailing list