Accurate GW self-energies in a plane-wave basis using only a few empty states: Towards large systems
(2008) Physical review. B, Condensed matter and materials physics — Vol. 78, n° 8, p. 085125 : 1-9 (2008)
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- Abstract
- The GW approximation to the electronic self-energy yields band structures in excellent agreement with experimental data. Unfortunately, this type of calculation is extremely cumbersome even for present-day computers. The huge number of empty states required both in the calculation of the polarizability and of the self-energy is a major bottleneck in GW calculations. We propose an almost costless scheme, which allows us to divide the number of empty states by about a factor of 5 to reach the same accuracy. The computational cost and the memory requirements are decreased by the same amount, accelerating all calculations from small primitive cells to large supercells.
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Citations
Bruneval, F., & Gonze, X. (2008). Accurate GW self-energies in a plane-wave basis using only a few empty states: Towards large systems. Physical review. B, Condensed matter and materials physics, 78(8), 085125 : 1-9. https://doi.org/10.1103/PhysRevB.78.085125 (Original work published 2008)