Filters
Results 1 - 1 of 1
Results 1 - 1 of 1.
Search took: 0.014 seconds
Lim, Fang-Han; Nishida, Manami; Hori, Yuta; Ida, Tomonori; Mizuno, Motohiro, E-mail: edwardlfh@stu.kanazawa-u.ac.jp2017
AbstractAbstract
[en] Highlights: • A new method based on SCS technique for EP2 is proposed. • Second-order self-energy is separated into its spin components. • Opposite spin contributions are overestimated in hydrogen molecule. • Ionization energies are improved with balanced descriptions of self-energy. 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.
Primary Subject
Source
S0009261417303664; Available from http://dx.doi.org/10.1016/j.cplett.2017.04.044; Copyright (c) 2017 Elsevier B.V. All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Record Type
Journal Article
Journal
Country of publication
Reference NumberReference Number
INIS VolumeINIS Volume
INIS IssueINIS Issue