An exact Coulomb cutoff technique for supercell calculations

Details An exact Coulomb cutoff technique for supercell calculations An exact Coulomb cutoff technique for supercell calculations

2006-01-02

arxiv.org/abs/cond-mat/0601031v1

Physics

Condensed Matter

Other Condensed Matter

Submitted to Physical Review B on Dec 23rd 2005

Scientific paper

10.1103/PhysRevB.73.205119

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, extending previous works for finite systems. The proposed cutoffs are functions in Fourier space, that are used as a multiplicative factor to screen the bare Coulomb interaction. The functions are analytic everywhere but in a sub-domain of the Fourier space that depends on the periodic dimensionality. We show that the divergences that lead to the non-analytical behaviour can be exactly cancelled when both the ionic and the Hartree potential are properly screened. This technique is exact, fast, and very easy to implement in already existing supercell codes. To illustrate the performance of the new scheme, we apply it to the case of the Coulomb interaction in systems with reduced periodicity (as one-dimensional chains and layers). For those test cases we address the impact of the cutoff in different relevant quantities for ground and excited state properties, namely: the convergence of the ground state properties, the static polarisability of the system, the quasiparticle corrections in the GW scheme and in the binding energy of the excitonic states in the Bethe-Salpeter equation. The results are very promising.

Affiliated with

Also associated with

No associations

Rating

An exact Coulomb cutoff technique for supercell calculations does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with An exact Coulomb cutoff technique for supercell calculations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and An exact Coulomb cutoff technique for supercell calculations will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-41755