Truncation of periodic image interactions for confined systems
By S. Ismail‐Beigi. 2006
233 citations recorded by the source corpus.
First principles methods based on periodic boundary conditions are used extensively by materials theorists. However, applying these methods to systems with confined electronic states entails the use of large unit cells in order to avoid artificial image interactions. We present a general approach for truncating the Coulomb interaction that removes image effects directly and leads to well converged results for modest-sized periodic cells. As an illustration, we find the lowest-energy quasiparticle and exciton states in two-dimensional hexagonal GaN sheets. These sheets have been proposed as parent materials for single-walled GaN nanotubes which may be of interest for optoelectronics.
Subfields: Atomic and Molecular Physics, and Optics, Condensed Matter Physics
View Paper: https://www.semanticscholar.org/paper/b516dd904d43f5885f4ef418fca4cffde5b2abf7
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In Atomic and Molecular Physics, and Optics
- Marvin L. Cohen
- Karsten Wedel Jacobsen
- Kristian Sommer Thygesen
- T. Olsen
- Georgy Samsonidze
- Steven G. Louie
- Manish Jain
- Jack R. Deslippe
In Condensed Matter Physics
- Marvin L. Cohen
- Kristian Sommer Thygesen
- Georgy Samsonidze
- Steven G. Louie
- Manish Jain
- Jack R. Deslippe
- David A. Strubbe
- Feliciano Giustino
Citations in the corpus
- Calculating excitons, plasmons, and quasiparticles in 2D materials and van der Waals heterostructures (2017, background): “Nevertheless, it has become clear that (i) it is essential to use a truncated Coulomb interaction when evaluating W in order to avoid long range screening between periodically repeated layers which otherwise leads to an unphysical reduction of the QP band gap, and (ii) when a truncated Coulomb inter”
- The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals (2018, methodology): “For the correlation part of the selfenergy, a 2D truncation of the Coulomb interaction is used [110, 111].”
- BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures (2011, methodology): “14, including −1 in the cell-averaging scheme also is important when using a truncated interaction where (q = 0) = 1 but quickly rises by the first non-zero q-point [43].”