Stochastic GW with the orthogonalized projector augmented wave method
We introduce stochastic GW with the orthogonalized projector augmented-wave method. This implementation enables accurate quasiparticle bandgaps on significantly coarser real-space grids than norm-conserving pseudopotential stochastic GW. The orthogonalized projector augmented-wave representation preserves the formal all-electron character and enables stochastic sampling of Green's function and screened Coulomb interaction.
Authors
- Tucker Allen (ORCID: https://orcid.org/0000-0003-4764-5802)
- Daniel Neuhauser (ORCID: https://orcid.org/0000-0003-3160-386X)
- Dimitri Bazile
- Yuji Kon
- Minh Nhat Nguyen
Institutions
- University of California, Los Angeles (US)
- Sandia National Laboratories (US)
Publication Details
- Journal
- The Journal of Chemical Physics
- Published
- 2026-09-15
- DOI
- https://doi.org/10.1063/5.0336604
- Primary Topic
- Electromagnetic Simulation and Numerical Methods
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Science Foundation
- United States-Israel Binational Science Foundation