Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework
Fuente:
arXiv
Salvato in:
| Autori principali: | , , , |
|---|---|
| Natura: | Preprint |
| Pubblicazione: |
2023
|
| Soggetti: | |
| Accesso online: | |
| Tags: |
Aggiungi Tag
Nessun Tag, puoi essere il primo ad aggiungerne!!
|
| _version_ | 1866910295762403328 |
|---|---|
| author | Delesma, Francisco A. Leucke, Moritz Golze, Dorothea Rinke, Patrick |
| author_facet | Delesma, Francisco A. Leucke, Moritz Golze, Dorothea Rinke, Patrick |
| contents | Four-center two-electron Coulomb integrals routinely appear in electronic structure algorithms. The resolution-of-the-identity (RI) is a popular technique to reduce the computational cost for the numerical evaluation of these integrals in localized basis-sets codes. Recently, Duchemin and Blase proposed a separable RI scheme [J. Chem. Phys. 150, 174120 (2019)], which preserves the accuracy of the standard global RI method with the Coulomb metric (RI-V) and permits the formulation of cubic-scaling random phase approximation (RPA) and $GW$ approaches. Here, we present the implementation of a separable RI scheme within an all-electron numeric atom-centered orbital framework. We present comprehensive benchmark results using the Thiel and the GW100 test set. Our benchmarks include atomization energies from Hartree-Fock, second-order Møller-Plesset (MP2), coupled-cluster singles and doubles, RPA and renormalized second-order perturbation theory as well as quasiparticle energies from $GW$. We found that the separable RI approach reproduces RI-free HF calculations within 9 meV and MP2 calculations within 1 meV. We have confirmed that the separable RI error is independent of the system size by including disordered carbon clusters up to 116 atoms in our benchmarks |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2310_11058 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework Delesma, Francisco A. Leucke, Moritz Golze, Dorothea Rinke, Patrick Chemical Physics Computational Physics Four-center two-electron Coulomb integrals routinely appear in electronic structure algorithms. The resolution-of-the-identity (RI) is a popular technique to reduce the computational cost for the numerical evaluation of these integrals in localized basis-sets codes. Recently, Duchemin and Blase proposed a separable RI scheme [J. Chem. Phys. 150, 174120 (2019)], which preserves the accuracy of the standard global RI method with the Coulomb metric (RI-V) and permits the formulation of cubic-scaling random phase approximation (RPA) and $GW$ approaches. Here, we present the implementation of a separable RI scheme within an all-electron numeric atom-centered orbital framework. We present comprehensive benchmark results using the Thiel and the GW100 test set. Our benchmarks include atomization energies from Hartree-Fock, second-order Møller-Plesset (MP2), coupled-cluster singles and doubles, RPA and renormalized second-order perturbation theory as well as quasiparticle energies from $GW$. We found that the separable RI approach reproduces RI-free HF calculations within 9 meV and MP2 calculations within 1 meV. We have confirmed that the separable RI error is independent of the system size by including disordered carbon clusters up to 116 atoms in our benchmarks |
| title | Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework |
| topic | Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2310.11058 |