Zhang Han, Lu Wen-Cai, Yao Yong-Xin, Wang Cai-Zhuang, Ho Kai-Ming
College of Physics and State Key Laboratory of Bio-Fibers and Eco-Textiles, Qingdao University, Shandong 266071, People's Republic of China.
J Phys Condens Matter. 2019 May 15;31(19):195902. doi: 10.1088/1361-648X/ab05b3. Epub 2019 Feb 8.
We report benchmark calculations of the correlation matrix renormalization (CMR) approach for 23 molecules in the well-established G2 molecule set. This subset represents molecules with spin-singlet ground state in a variety of chemical bonding and coordination environments. The QUAsi-atomic minimal basis-set orbitals (QUAMBOs) are used as local orbitals in both CMR and full configuration interaction (FCI) calculations for comparison. The results obtained from the calculations are also compared with available experimental data. It is shown that the CMR method produces binding and dissociation energy curves in good agreement with the QUAMBO-FCI calculations as well as experimental results. The CMR benchmark calculations yield a standard deviation of 0.09 Å for the equilibrium bond length and 0.018 Hartree/atom for the formation energy, with a gain of great computational efficiency which scales like Hartree-Fock method.
我们报告了在成熟的G2分子集中对23个分子的相关矩阵重整化（CMR）方法的基准计算。该子集代表了在各种化学键合和配位环境中具有自旋单重基态的分子。在CMR和全组态相互作用（FCI）计算中均使用准原子最小基组轨道（QUAMBOs）作为局域轨道以进行比较。计算所得结果也与现有的实验数据进行了比较。结果表明，CMR方法产生的结合能和解离能曲线与QUAMBO - FCI计算以及实验结果高度吻合。CMR基准计算得出平衡键长的标准偏差为0.09 Å，形成能的标准偏差为0.018 Hartree/原子，并且具有与Hartree - Fock方法类似的巨大计算效率提升。
