An effective sub-quadratic scaling atomic-orbital reformulation of the scaled opposite-spin RI-CC2 ground-state model using Cholesky-decomposed densities and an attenuated Coulomb metric
An atomic-orbital reformulation of the Laplace-transformed scaled opposite-spin (SOS) coupled cluster singles and doubles (CC2) model within the resolution of the identity (RI) approximation (SOS-RI-CC2) is presented that extends its applicability to molecules with several hundreds of atoms and trip...
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| Main Authors: | , , , , , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
8 September 2022
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| In: |
The journal of chemical physics
Year: 2022, Volume: 157, Issue: 10, Pages: 1-14 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0098719 |
| Online Access: | Verlag, kostenfrei, Volltext: https://doi.org/10.1063/5.0098719 Verlag, kostenfrei, Volltext: https://aip.scitation.org/doi/10.1063/5.0098719 
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| Author Notes: | F. Sacchetta, D. Graf, H. Laqua, M.A. Ambroise, J. Kussmann, A. Dreuw, C. Ochsenfeld |
| Summary: | An atomic-orbital reformulation of the Laplace-transformed scaled opposite-spin (SOS) coupled cluster singles and doubles (CC2) model within the resolution of the identity (RI) approximation (SOS-RI-CC2) is presented that extends its applicability to molecules with several hundreds of atoms and triple-zeta basis sets. We exploit sparse linear algebra and an attenuated Coulomb metric to decrease the disk space demands and the computational efforts. In this way, an effective sub-quadratic computational scaling is achieved with our ω-SOS-CDD-RI-CC2 model. Moreover, Cholesky decomposition of the ground-state one-electron density matrix reduces the prefactor, allowing for an early crossover with the molecular orbital formulation. The accuracy and performance of the presented method are investigated for various molecular systems. |
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| Item Description: | Gesehen am 20.10.2022 |
| Physical Description: | Online Resource |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0098719 |