论文标题
苯基地面电子能量的无量辅助场量子蒙特卡洛的性能
The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene
论文作者
论文摘要
苯的基态电子能是Eriksen和同事最近盲目测试的重点[ARXIV：2008.02678]。在本说明中，我们报告了相同的问题的无量相辅助场量子蒙特卡洛（pH-AFQMC）结果。我们检查了CC-PVDZ基集的自旋限制性Hartree-fock（RHF）的试验波形，以及具有6电子和6-轨道（即Cas（6,6）形式的活跃空间自洽场（CASSCF）的完整主动空间。 pH -AFQMC+RHF偏离了许多方法（即-863 m $ e_h $）的许多方法比-3.1（3）m $ e_h $，而pH -afqmc+cas（6,6）偏离同一值的偏差为-1.3（4）m $ e_h $。除此之外，我们还报告了CC-PVTZ和CC-PVQZ基集中pH-AFQMC+RHF的冷冻核心相关能以及它们的完整基集限制。我们的发现突出了pH-AFQMC的准确性，灵活性和可扩展性，并具有简单的试验波函数。
The ground state electronic energy of benzene is the focus of a recent blind test by Eriksen and co-workers [arXiv:2008.02678]. In this note, we report the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) results on the identical problem. We examine trial wavefunctions of the spin-restricted Hartree-Fock (RHF), and complete active space self-consistent field (CASSCF) with an active space of 6-electron and 6-orbital (i.e., CAS(6,6)) form for the cc-pVDZ basis set. ph-AFQMC+RHF deviates from the value where many methods agreed on (i.e., -863 m$E_h$) by -3.1(3) m$E_h$ whereas ph-AFQMC+CAS(6,6) deviates from the same value by -1.3(4) m$E_h$. In addition to this, we report the frozen core correlation energy of ph-AFQMC+RHF in the cc-pVTZ and cc-pVQZ basis sets as well as their complete basis set limit. Our findings highlight the accuracy, flexibility, and scalability of ph-AFQMC with simple trial wavefunctions.
