Orbital optimisation in xTC transcorrelated methods
*a Evelin M. C. Christlmaier, π ORCID logo
a Thomas Schraivogel π ORCID logo
a and Ali Alavi π ORCID logo
a
* Corresponding authors
a
Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany
E-mail:
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.
- This article is part of the themed collection: Correlated electronic structure
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