A new generation of non-diagonal, renormalized self-energies for calculation of electron removal energies

被引:9
|
作者
Opoku, Ernest [1 ]
Pawlowski, Filip [1 ]
Ortiz, J. V. [1 ]
机构
[1] Auburn Univ, Dept Chem & Biochem, Auburn, AL 36849 USA
来源
JOURNAL OF CHEMICAL PHYSICS | 2023年 / 159卷 / 12期
关键词
ACCURATE IONIZATION-POTENTIALS; QUASI-PARTICLE THEORY; CLOSED-SHELL ATOMS; COUPLED-CLUSTER; PERTURBATION CORRECTIONS; KOOPMANS THEOREM; GREENS-FUNCTION; POLYNUCLEAR SUPERHALOGENS; PROPAGATOR CALCULATIONS; DETACHMENT ENERGIES;
D O I
10.1063/5.0168779
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A new generation of diagonal self-energies for the calculation of electron removal energies of molecules and molecular ions that has superseded its predecessors with respect to accuracy, efficiency, and interpretability is extended to include non-diagonal self-energies that permit Dyson orbitals to be expressed as linear combinations of canonical Hartree-Fock orbitals. In addition, an improved algorithm for renormalized methods eliminates the convergence difficulties encountered in the first studies of the new, diagonal self-energies. A dataset of outer-valence, vertical ionization energies with almost full-configuration-interaction quality serves as a standard of comparison in numerical tests. The new non-diagonal, renormalized methods are slightly more accurate than their diagonal counterparts, with mean absolute errors between 0.10 and 0.06 eV for outer-valence final states. This advantage is procured at the cost of an increase in the scaling of arithmetic bottlenecks that accompany the inclusion of non-diagonal self-energy terms. The new, non-diagonal, renormalized self-energies are also more accurate and efficient than their non-diagonal predecessors.
引用
收藏
页数:26
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