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

Markus O Kaukonen mokaukon at cc.helsinki.fi
Mon Mar 11 09:47:43 CET 2002

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:

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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