[CPMD-list] CPMD response functions calculations

[Juerg Hutter]

On Fri, 23 Aug 2002, MANUEL PEREZ JIGATO wrote:

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

The dipole moment calculation in CPMD through the Berry phase
algorithm is implemented in CPMD and is supported.
The reponse code in CPMD was developed during the last couple
of years. In version 3.5 priliminary code is included but not
supported.


>
> 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).
>

The code by Doltsinis and Sprik is not part of the current version
of CPMD. I don't know if they plan to contribute this code to the
main version in the future.

The next major update of CPMD will include supported versions of
several linear response properties (e.g. NMR). It will also
include a TDDFT code, and you are wrong, it was a rather big effort
to program it.

regards

Juerg