[CPMD-list] Total energy for periodic systems with charged unit cell

[Christian Tuma]

Dear CPMD developers,

can someone tell me which formalism is applied in order to calculate
total energies for periodic systems having a charged unit cell?
The only thing I know is that a neutralizing background charge
is used. Which correction terms are applied? Are there references
to the literature for the corresponding CPMD routines?

Thank you.

Christian Tuma.

-- 
Christian Tuma             Humboldt-Universitaet Berlin
ct at chemie.hu-berlin.de     Arbeitsgruppe Quantenchemie (Prof. Sauer)
phone: +49-30-20937140     Brook-Taylor-Str. 2, 12489 Berlin, GERMANY
fax:   +49-30-20937136     http://www.chemie.hu-berlin.de/ag_sauer