Studies on the Transcorrelated Method

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.

References in corpus (4)

• Transcorrelated coupled cluster methods
• Transcorrelated Density Matrix Renormalization Group
• Explicitly correlated electronic structure calculations with transcorrelated matrix product operators
• Comment on "Canonical transcorrelated theory with projected Slater-type geminals" [J. Chem. Phys. 136, 084107 (2012)]

Cited by in corpus (6)

• Orbital optimisation in xTC transcorrelated methods
• Compactification of Determinant Expansions via Transcorrelation
• Striking the Right Balance of Encoding Electron Correlation in the Hamiltonian and the Wavefunction Ansatz
• Transcorrelated Theory with Pseudopotentials
• Non-iterative Triples for Transcorrelated Coupled Cluster Theory
• Towards Balanced Description of Ground and Excited States with Transcorrelated F12 Methods