Optimization of the spin-component-scaled factor for electron propagator method
Optimization of the spin-component-scaled factor for electron propagator method
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DOI：
10.1016/j.cplett.2017.04.044
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发表时间：
2017-06-16
影响因子：
2.8
通讯作者：
Mizuno, Motohiro
中科院分区：
文献类型：
--
作者：
Lim, Fang-Han;Nishida, Manami;Mizuno, Motohiro
提出了一种对二阶电子传播子理论(EX-SCS-EP2)的免费修正，以改进基于自旋分量标度近似的电离能描述。二阶自旋的弛豫部分(PRX)和关联部分(PRM)被划分为平行和反平行自旋分量，然后分别进行尺度变换。用23个价轨道能对标度因子进行了优化，结果表明EX-SCS-EP2的平均绝对误差(MAE)为0.22 eV，平均绝对偏差(MAD)为0.11 eV，明显优于常规EP2、SCS-EP2和OVGF。为了更好地描述总关联能量，还考察了SCS参数对自能的影响。(C)2017爱思唯尔B.V.保留所有权利。
A cost-free modification of second-order electron propagator theory (ex-SCS-EP2) to improve the description of ionization energies based on spin-component-scaled approximation is proposed. The relaxation part (PRX) and correlation part (PRM) in second-order self-energy are partitioned into parallel-and anti-parallel-spin component then scaled separately. The scaling factors are optimized with 23 valence orbital energies and results shown that ex-SCS-EP2 performs significantly better than regular EP2, SCS-EP2 and OVGF with 0.22 eV of mean absolute error (MAE) and 0.11 eV of mean absolute deviation (MAD). The effects of SCS parameters on self-energy are also examined to ensure better description in total correlation energy. (C) 2017 Elsevier B.V. All rights reserved.