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arXiv · 2301.02590

Studies on the Transcorrelated Method

Nicholas Lee·Alex J. W. Thom
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Abstract

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.

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Nicholas Lee, Alex J. W. Thom. 2023-01-06. Studies on the Transcorrelated Method. https://doi.org/10.1021/acs.jctc.3c00046

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