Accurate G W self-energies in a plane-wave basis using only a few empty states: Towards large systems
Year: 2008
Type: article
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.
Source: Physical Review B
Authors: Fabien Bruneval, Xavier Gonze
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2092120579