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physics.comp-ph2021★ 10 cited
Unified analysis of finite-size error for periodic Hartree-Fock and second order Møller-Plesset perturbation theory
Xin Xing, Xiaoxu Li, Lin Lin
Despite decades of practice, finite-size errors in many widely used electronic structure theories for periodic systems remain poorly understood. For periodic systems using a genera…
physics.comp-ph2021★ 1 cited
Staggered mesh method for correlation energy calculations of solids: Second order Møller-Plesset perturbation theory
Xin Xing, Xiaoxu Li, Lin Lin
The calculation of the MP2 correlation energy for extended systems can be viewed as a multi-dimensional integral in the thermodynamic limit, and the standard method for evaluating…