Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit

  title={Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit},
  author={Thomas Gruber and Kanghuang Liao and Theodoros Tsatsoulis and Felix Hummel and Alexander Gr{\"u}neis},
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the thermodynamic limit, substantially increasing the computational cost of manyelectron wave-function theories. Here, we present a method that achieves thermodynamic limit results for solids and surfaces using the “gold standard” coupled cluster ansatz of quantum… CONTINUE READING
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