Schambeck, Mia and Golze, Dorothea and Wilhelm, Jan (2024) Solving multipole challenges in the GW100 benchmark enables precise low-scaling GW calculations. PHYSICAL REVIEW B, 110 (12): 125146. ISSN 2469-9950, 2469-9969
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The GW approximation is a widely used method for computing electron addition and removal energies of molecules and solids. The computational effort of conventional GW algorithms increases as O(N4) with the system size N, hindering the application of GW to large and complex systems. Low-scaling GW algorithms are currently very actively developed. Benchmark studies at the single-shot G0W0 level indicate excellent numerical precision for frontier quasiparticle energies, with mean absolute deviations <10 meV between low-scaling and standard implementations for the widely used GW100 test set. A notable challenge for low-scaling GW algorithms remains in achieving high precision for five molecules within the GW100 test set, namely O3, BeO, MgO, BN, and CuCN, for which the deviations are in the range of several hundred meV at the G0W0 level. This is because of a spurious transfer of spectral weight from the quasiparticle to the satellite spectrum in G0W0 calculations, resulting in multipole features in the self-energy and spectral function, which low-scaling algorithms fail to describe. We show in this paper that including eigenvalue self-consistency in the Green's function (evGW0) achieves a proper separation between satellite and quasiparticle peak, leading to a single solution of the quasiparticle equation with spectral weight close to one. evGW0 quasiparticles energies from low-scaling GW closely align with reference calculations; the mean absolute error is only 12 meV for the five molecules. We thus demonstrate that low-scaling GW with self-consistency in G is well suited for computing frontier quasiparticle energies.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | POTENTIAL-ENERGY SURFACES; SPACE-TIME METHOD; LAPLACE TRANSFORM; SELF-ENERGY; ELECTRONIC-STRUCTURE; DIELECTRIC-CONSTANT; GREENS-FUNCTION; BASIS-SETS; DENSITY; APPROXIMATION; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 22 Jul 2025 12:56 |
| Last Modified: | 22 Jul 2025 12:56 |
| URI: | https://pred.uni-regensburg.de/id/eprint/63727 |
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