Studies on the Transcorrelated Method
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arXiv
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| Hauptverfasser: | , |
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| Format: | Preprint |
| Veröffentlicht: |
2023
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| _version_ | 1866909262476738560 |
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| author | Lee, Nicholas Thom, Alex J. W. |
| author_facet | Lee, Nicholas Thom, Alex J. W. |
| contents | We investigate the possibility of using a transcorrelated Hamiltonian to describe electron correlation. Amethod to obtain transcorrelatedwavefunctionswas developed based on the mathematical framework of the bi-variational principle. This involves the construction of an effective transcorrelated Hamiltonian matrix which can be solved in a self-consistent manner. This was optimised using a method we call Second Order Moment (SOM) minimisation to give highly accurate energies for some closed-shell atoms and helium-like ions. The effect of certain correlator terms on the description of electron-electron and electron-nuclear cusps were also examined graphically and some transcorrelated wavefunctions were compared against near-exact Hylleraas wavefunctions. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2301_02590 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Studies on the Transcorrelated Method Lee, Nicholas Thom, Alex J. W. Chemical Physics Strongly Correlated Electrons We investigate the possibility of using a transcorrelated Hamiltonian to describe electron correlation. Amethod to obtain transcorrelatedwavefunctionswas developed based on the mathematical framework of the bi-variational principle. This involves the construction of an effective transcorrelated Hamiltonian matrix which can be solved in a self-consistent manner. This was optimised using a method we call Second Order Moment (SOM) minimisation to give highly accurate energies for some closed-shell atoms and helium-like ions. The effect of certain correlator terms on the description of electron-electron and electron-nuclear cusps were also examined graphically and some transcorrelated wavefunctions were compared against near-exact Hylleraas wavefunctions. |
| title | Studies on the Transcorrelated Method |
| topic | Chemical Physics Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2301.02590 |