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.
@article{arxiv.2301.02590,
title = {Studies on the Transcorrelated Method},
author = {Nicholas Lee and Alex J. W. Thom},
journal= {arXiv preprint arXiv:2301.02590},
year = {2024}
}