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cond-mat.other2009★ 25 cited
Exact Coulomb cutoff technique for supercell calculations in two dimensions
Alberto Castro, Esa Rasanen, Carlo Andrea Rozzi
We present a reciprocal space technique for the calculation of the Coulomb integral in two dimensions in systems with reduced periodicity, i.e., finite systems, or systems that are…
cond-mat.other2006★ 499 cited
An exact Coulomb cutoff technique for supercell calculations
Carlo A. Rozzi, Daniele Varsano, Andrea Marini +2
We present a new reciprocal space analytical method to cutoff the long range interactions in supercell calculations for systems that are infinite and periodic in 1 or 2 dimensions,…