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Updated: Jun 18, 2025

Three-Dimensional Reconstruction of Orbital Fractures
Published on: May 16, 2025
Orbital optimisation in xTC transcorrelated methods
Daniel Kats1, Evelin M C Christlmaier1, Thomas Schraivogel1
1Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany. d.kats@fkf.mpg.de.
Abstract:
We present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation. This allows us to implement non-iterative perturbation based methods on top of the transcorrelated Hamiltonian. Additionally, the orbital optimisation influences results of other truncated methods, such as the distinguishable cluster with singles and doubles. The accuracy of these methods in comparison to standard xTC methods is demonstrated, and the advantages and disadvantages of the orbital optimisation are discussed.
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