Abstract
Lekner [Molec. Simul. 20, 356 (1998)] and Sperb's [Molec. Simul. 13, 189 (1994)] work on the evaluation of Coulomb energy and forces under periodic boundary conditions is generalized. So, now it should be possible to use a triclinic unit cell in simulations in 3D rather than just an orthorhombic cell. The expressions obtained are in a similar form as previously obtained by Lekner and Sperb for the especial case of an orthorhombic cell.
Acknowledgement
Support from the Volkswagen foundation, grant number I/80 433, is gratefully acknowledged.