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AccurateGWself-energies in a plane-wave basis using only a few empty states: Towards large systems
Open accessAbstract
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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Cites
Application of the Green’s functions method to the study of the optical properties of semiconductors
Strinati, G. (1988) · La Rivista del Nuovo Cimento · doi:10.1007/bf02725962 · Cited by 571
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Metadata
- Authors
- Bruneval, F., & Gonze, X.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2008-08-22
- Volume
- 78
- Issue
- 8
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2092120579
- Cited by
- 257
- References
- 1
- FWCI
- 6.57
- Type
- journal article
- Language
- en
- Open access
- green
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- Bruneval, F., & Gonze, X. (2008). AccurateGWself-energies in a plane-wave basis using only a few empty states: Towards large systems. Physical Review B. https://doi.org/10.1103/physrevb.78.085125
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