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Modern electronic structure theories can predict and simulate a wealth ofphenomena in surface science and solid-state physics. In order to allow for adirect comparison with experiment, such ab initio predictions have to be madein the thermodynamic limit, substantially increasing the computational cost ofmany-electron wave-function theories. Here, we present a method that achievesthermodynamic limit results for solids and surfaces using the "gold standard"coupled cluster ansatz of quantum chemistry with unprecedented efficiency. Westudy the energy difference between carbon diamond and graphite crystals,adsorption energies of water on h-BN, as well as the cohesive energy of the Nesolid, demonstrating the increased efficiency and accuracy of coupled clustertheory for solids and surfaces.

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