Exact Coulomb cutoff technique for supercell calculations in two dimensions
Castro, A., Räsänen, E., & Rozzi, C. (2009). Exact Coulomb cutoff technique for supercell calculations in two dimensions. Physical Review B, 80(3), Article 033102. https://doi.org/10.1103/PhysRevB.80.033102
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Physical Review BDate
2009Copyright
© 2009 American Physical Society
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 periodic only in one dimension. The
technique consists of cutting off the long-range part of the interaction by modifying the expression for the
Coulomb operator in reciprocal space. The physical result amounts in an effective screening of the spurious
interactions originated by the presence of ghost periodic replicas of the system. This work extends a previous
report C. A. Rozzi et al., Phys. Rev. B 73, 205119 2006 , where three-dimensional systems were considered.
We show that the use of the cutoffs dramatically enhances the accuracy of the calculations, and it allows
description of two-dimensional systems of reduced periodicity with substantially less computational effort. In
particular, we consider quantum-dot arrays having potential applications in quantum information technology.
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American Physical SocietyISSN Search the Publication Forum
2469-9950Keywords
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