标题： 基于莫尔-普莱舍(Møller-Plesset)微扰理论的相关能估计器 显示英文标题

标题： Correlation Energy Estimators based on Møller-Plesset Perturbation Theory

摘要： Some methods for the convergence acceleration of the M{\o }ller-Plesset perturbation series for the correlation energy are discussed. The order-by-order summation is less effective than the Feenberg series. The latter is obtained by renormalizing the unperturbed Hamilton operator by a constant factor that is optimized for the third order energy. In the fifth order case, the Feenberg series can be improved by order-dependent optimization of the parameter. Alternatively, one may use Padé approximants or a further method based on effective characteristic polynomials to accelerate the convergence of the perturbation series. Numerical evidence is presented that, besides the Feenberg-type approaches, suitable Padé approximants, and also the effective second order characteristic polynomial, are excellent tools for correlation energy estimation. 显示英文摘要

摘要： Some methods for the convergence acceleration of the M{\o}ller-Plesset perturbation series for the correlation energy are discussed. The order-by-order summation is less effective than the Feenberg series. The latter is obtained by renormalizing the unperturbed Hamilton operator by a constant factor that is optimized for the third order energy. In the fifth order case, the Feenberg series can be improved by order-dependent optimization of the parameter. Alternatively, one may use Pad{\'e} approximants or a further method based on effective characteristic polynomials to accelerate the convergence of the perturbation series. Numerical evidence is presented that, besides the Feenberg-type approaches, suitable Pad{\'e} approximants, and also the effective second order characteristic polynomial, are excellent tools for correlation energy estimation.