Exact coulomb cutoff technique for supercell calculations

By C. Rozzi, D. Varsano, A. Marini, Eberhard K. U. Gross, Á. Rubio. 2006

339 citations recorded by the source corpus.

Received 23 December 2005; revised manuscript received 31 March 2006; published 26 May 2006 We present a reciprocal space analytical method to cut off the long range interactions in supercell calculations for systems that are infinite and periodic in one or two dimensions, generalizing previous work to treat 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 except in a subdomain of the Fourier space that depends on the periodic dimensionality. We show that the divergences that lead to the nonanalytical behavior can be exactly canceled 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 scheme, we apply it to the case of the Coulomb interaction in systems with reduced periodicity as one-dimensional chains and layers. For these test cases, we address the impact of the cutoff on different relevant quantities for ground and excited state properties, namely: the convergence of the ground state properties, the static polarizability of the system, the quasiparticle corrections in the GW scheme, and the binding energy of the excitonic states in the Bethe-Salpeter equation. The results are very promising and easy to implement in all available first-principles codes.

Subfields: Atomic and Molecular Physics, and Optics, Condensed Matter Physics

View Paper: https://www.semanticscholar.org/paper/e158992da6c51d7190b694d9692ec642230f151d

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In Atomic and Molecular Physics, and Optics

In Condensed Matter Physics

Citations in the corpus

Excitons in van der Waals heterostructures: The important role of dielectric screening (2015, methodology): “[31] C.”
Low-Depth Quantum Simulation of Materials (2017, background): “[126] Carlo A Rozzi, Daniele Varsano, Andrea Marini, Eberhard K U Gross, and Angel Rubio, “Exact Coulomb cutoff technique for supercell calculations,” Physical Review B 73, 205119 (2006).”