xTC: An efficient treatment of three-body interactions in transcorrelated methods
arXiv:2304.07006 · doi:10.1063/5.0154445
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 [A. Tajti et al., J. Chem. Phys. 121, 11599 (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(N^5) and can readily be used with almost any quantum chemical correlation method.
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- QCMaquis 4.0: Multi-Purpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group
- Non-iterative Triples for Transcorrelated Coupled Cluster Theory
- Two Determinant Distinguishable Cluster