Kats Daniel, Christlmaier Evelin M C, Schraivogel Thomas, Alavi Ali
Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany.
Faraday Discuss. 2024 Nov 6;254(0):382-401. doi: 10.1039/d4fd00036f.
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.
我们展示了双正交轨道优化框架与最近引入的xTC版本的超越相关方法的结合。这使我们能够在超越相关哈密顿量的基础上实现基于非迭代微扰的方法。此外，轨道优化会影响其他截断方法的结果，例如单双激发可区分团簇方法。文中展示了这些方法与标准xTC方法相比的准确性，并讨论了轨道优化的优缺点。
