3 papers
physics.comp-ph2026
Reduction of finite-size effects for second-order Møller-Plesset perturbation theory with singularity subtraction
Stephen Jon Quiton, Juan D. F. Pottecher, Martin Head-Gordon +1
Second-order Moller-Plesset perturbation theory (MP2) provides accurate correlation energies for periodic systems but suffers from finite-size errors (FSEs) that have inverse volum…
physics.chem-ph2026
Consistent inclusion of triple substitutions within a coupled cluster based static quantum embedding theory
Avijit Shee, Fabian M. Faulstich, K. Birgitta Whaley +2
We incorporate a solver for the fragment problem with accuracy beyond coupled cluster singles and doubles (CCSD) into the previously proposed static embedding framework, MPCC. To t…
math.NA2023
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…