Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.
Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
J Chem Phys. 2023 Jul 7;159(1). doi: 10.1063/5.0154445.
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.
提出了一种有效的方法来实现通过排除显式三体分量（xTC）在关联方法中出现的三体算子的近似包含，并将其与“HEAT”基准集[ Tajti 等人，J. Chem. Phys. 121, 011599 (2004)]中的结果进行了比较。使用相对适度的基组和计算简单的方法，从 HEAT 结果中获得了接近化学精度的总能量、原子化能和形成能。xTC 假设将关联的三体部分的名义标度降低了两个数量级，达到 O(N5)，并且可以很容易地与几乎任何量子化学相关方法一起使用。
