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math.NA2023★ 12 cited
Inverse Volume Scaling of Finite-Size Error in Periodic Coupled Cluster Theory
Xin Xing, Lin Lin
Coupled cluster theory is one of the most popular post-Hartree-Fock methods for ab initio molecular quantum chemistry. The finite-size error of the correlation energy in periodic c…
math.NA2023★ 5 cited
Finite-size effects in periodic coupled cluster calculations
Xin Xing, Lin Lin
We provide the first rigorous study of the finite-size error in the simplest and representative coupled cluster theory, namely the coupled cluster doubles (CCD) theory, for gapped…