| Autor: |
Nottoli, Tommaso, Gauss, Jürgen, Lipparini, Filippo |
| Rok vydání: |
2023 |
| Předmět: |
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| Druh dokumentu: |
Working Paper |
| Popis: |
A novel implementation of the coupled-cluster singles and doubles (CCSD) approach is presented that is specifically tailored for the treatment of large, symmetric systems. It fully exploits Abelian point-group symmetry and the use of the Cholesky decomposition of the two-electron repulsion integrals. In accordance with modern CCSD algorithms, we propose two alternative strategies for the computation of the so-called particle-particle ladder term. The code is driven towards the optimal choice depending on the available hardware resources. As a large-scale application, we computed the frozen-core correlation energy of buckminsterfullerene (C$_{60}$) with a polarized valence triple-zeta basis set (240 correlated electrons in 1740 orbitals). |
| Databáze: |
arXiv |
| Externí odkaz: |
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