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arXiv · 2304.07006

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

Evelin Martine Christlmaier·Thomas Schraivogel·Pablo López Ríos·Ali Alavi·Daniel Kats
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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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Evelin Martine Christlmaier, Thomas Schraivogel, Pablo López Ríos, Ali Alavi, Daniel Kats. 2023-04-14. xTC: An efficient treatment of three-body interactions in transcorrelated methods. https://doi.org/10.1063/5.0154445

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