Basis-set-incompleteness corrections

For meaningful coupled-cluster calculations of solid-state systems it is necessary to control two different parameter in the simulation. The first is the system size which has to be controlled in order to master the finite-size error, emerging from a finite simulations cell. The second is the choice of the one-electron basis set used to describe the correlation hole. In our group we have already presented schemes for the finite-size error [1,2] as well as for the basis-set error [3,4].

[1] Liao and Grueneis, JCP 145, 141102 (2016).

[2] Gruber et al., PRX 8, 021043 (2018).

[3] Irmler et al., PRL 123, 156401 (2019).

[4] Irmler et al., JCP 151, 104107 (2019).