[gmx-users] Charged systems with periodic boundary conditions (references)

[Markus O Kaukonen]

Dear *,

For those interested in charged systems in
periodic supercells there are 2 references below
from the physics community.

They are very important in semiconductors, but perhaps less relevant in
proteins (I do not know).

(Physical rewievs aew in web:
 http://prb.aps.org/
 http://prl.aps.org/
)

Local electrostatic moments and periodic boundary conditions
Peter A. Schultz
Physical Review B, Volume 60, Issue 3, pp. 1551-1554

Charged Local Defects in Extended Systems
Peter A. Schultz
Physical Review Letters, Volume 84, Issue 9, pp. 1942-1945


These corrections have been included to some QM codes.


Hyvää päivänjatkoa, Markus



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