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| Format: | Preprint |
| Veröffentlicht: |
2024
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| Online-Zugang: | https://arxiv.org/abs/2401.02125 |
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| _version_ | 1866914629793349632 |
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| author | Weckman, Timo |
| author_facet | Weckman, Timo |
| contents | An exchange-correction to the Fixed Diagonal Matrices (FDM) method is introduced to improve accuracy when employing a single reference wavefunction. Also, the performance of the Becke-Roussel exchange-hole for approximating the pair density mediated integrals is explored. With the exchange-correction, the FDM procedure yields dispersion coefficients for closed-shell atoms on par with highly correlated methods when using Hartree-Fock or Kohn-Sham pair density. Conversely, the Becke-Roussel exchange-hole results in an overestimation of the dispersion coefficients for closed-shell atoms. In general, the FDM method fails in underestimating the dispersion coefficients of open-shell atoms and ions. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_02125 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Dispersion with Fixed Diagonal Matrices: Exchange energy correction and an assessment of the Becke-Roussel exchange hole Weckman, Timo Chemical Physics An exchange-correction to the Fixed Diagonal Matrices (FDM) method is introduced to improve accuracy when employing a single reference wavefunction. Also, the performance of the Becke-Roussel exchange-hole for approximating the pair density mediated integrals is explored. With the exchange-correction, the FDM procedure yields dispersion coefficients for closed-shell atoms on par with highly correlated methods when using Hartree-Fock or Kohn-Sham pair density. Conversely, the Becke-Roussel exchange-hole results in an overestimation of the dispersion coefficients for closed-shell atoms. In general, the FDM method fails in underestimating the dispersion coefficients of open-shell atoms and ions. |
| title | Dispersion with Fixed Diagonal Matrices: Exchange energy correction and an assessment of the Becke-Roussel exchange hole |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2401.02125 |