xTC: An efficient treatment of three-body interactions in transcorrelated methods

Abstract

An efficient implementation for approximate inclusion of the three-body operator arising in transcorrelated methods via exclusion of explicit three-body components (xTC) is presented and tested against results in the “HEAT” benchmark set [Tajti et al., J. Chem. Phys. 121, 011599 (2004)]. Using relatively modest basis sets and computationally simple methods, total, atomization, and formation energies within near-chemical accuracy from HEAT results were obtained. The xTC ansatz reduces the nominal scaling of the three-body part of transcorrelation by two orders of magnitude to O(N5) and can readily be used with almost any quantum chemical correlation method.