RPA自然轨道及其在post-Hartree-Fock电子结构方法中的应用
RPA natural orbitals and their application to post-Hartree-Fock electronic structure methods
摘要：
本文提出了一种用随机相位近似（RPA）得到的近似自然轨道来近似后Hartree-Fock关联能的方法。我们演示的方法，通过将其应用到氦原子，氢和氟分子，并以金刚石作为一个例子的周期系统。对于这些基准系统，我们表明RPA自然轨道收敛MP2相关能量迅速。此外，我们还计算了He和H $_2$的全组态相互作用能，与文献值和实验值非常吻合。我们的结论是，所提出的方法可以作为一个妥协，以达到良好的近似，以适度的计算成本的相关能量，我们希望该方法是特别有用的表面化学的理论研究提供了一个有效的基础，相关的波函数为基础的方法。
英文摘要：
We present a method to approximate post-Hartree-Fock correlation energies by using approximate natural orbitals obtained by the random phase approximation (RPA). We demonstrate the method by applying it to the helium atom, the hydrogen and fluorine molecule, and to diamond as an example of a periodic system. For these benchmark systems, we show that RPA natural orbitals converge the MP2 correlation energy rapidly. Additionally, we calculated full configuration interaction energies for He and H$_2$, which are in excellent agreement with the literature and experimental values. We conclude that the proposed method may serve as a compromise to reach good approximations to correlation energies at moderate computational cost, and we expect the method to be especially useful for theoretical studies on surface chemistry by providing an efficient basis to correlated wave function based methods.
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