12 citations · 27 across the 5 of their papers we have counts for
5 papers
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) for periodic systems suffers from finite-size errors (FSEs) that have inverse volume scaling due to the Coulomb kernel singul…
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…
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…
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…
Staggered mesh method for correlation energy calculations of solids: Random phase approximation in direct ring coupled cluster doubles and adiabatic connection formalisms
Xin Xing, Lin Lin
We propose a staggered mesh method for correlation energy calculations of periodic systems under the random phase approximation (RPA), which generalizes the recently developed stag…