金属体系的关联能发散
Correlation Energy Divergences in Metallic Systems
摘要：
以Hartree-Fock为参考，采用微扰（M \oller -Plesset，MP）、耦合团簇（CC）和组态相互作用（CI）方法，数值研究了近似多体理论中金属体系总能量的发散性.控制有限尺寸效应和基组不完整性误差与能量的随机相位近似（RPA）相比，我们令人信服地建议，非微扰耦合簇理论是可以接受的金属中的电子相互作用建模，而微扰耦合簇理论不是。RPA提供的数据，它是可能的，以测试其他近似的有限基方法的分歧，只有适度的计算成本。
英文摘要：
We numerically examine divergences of the total energy in metallic systems of approximate many-body theories using Hartree--Fock as a reference, including perturbative (M\oller-Plesset, MP), coupled cluster (CC) and configuration interaction (CI) approaches. Controlling for finite size effects and basis set incompleteness error by comparison with energies from the random phase approximation (RPA), we suggest convincingly that non-perturbative coupled cluster theories are acceptable for modelling electronic interactions in metals whilst perturbative coupled cluster theories are not. Data are provided from the RPA with which it is possible to test other approximate finite-basis methods for divergences with only modest computational cost.
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