TY - JOUR
T1 - Assessment of self-consistent field convergence in spin-dependent relativistic calculations
AU - Nakano, Masahiko
AU - Seino, Junji
AU - Nakai, Hiromi
N1 - Funding Information:
Some of the present calculations were performed at the Research Center for Computational Science (RCCS), the Okazaki Research Facilities, and the National Institutes of Natural Sciences (NINS). This study was supported in part by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) program ‘Elements Strategy Initiative to Form Core Research Center’ (since 2012), and by Core Research for Evolutional Science and Technology (CREST) Program ‘Theoretical Design of Materials with Innovative Functions Based on Relativistic Electronic Theory’ of the Japan Science and Technology Agency (JST). M.N. is grateful to the Early Bird Program from Waseda Research Institute for Science and Engineering for a Research Grant for Young Scientists.
Publisher Copyright:
© 2016 Elsevier B.V. All rights reserved.
PY - 2016/7/16
Y1 - 2016/7/16
N2 - This Letter assesses the self-consistent field (SCF) convergence behavior in the generalized Hartree-Fock (GHF) method. Four acceleration algorithms were implemented for efficient SCF convergence in the GHF method: the damping algorithm, the conventional direct inversion in the iterative subspace (DIIS), the energy-DIIS (EDIIS), and a combination of DIIS and EDIIS. Four different systems with varying complexity were used to investigate the SCF convergence using these algorithms, ranging from atomic systems to metal complexes. The numerical assessments demonstrated the effectiveness of a combination of DIIS and EDIIS for GHF calculations in comparison with the other discussed algorithms.
AB - This Letter assesses the self-consistent field (SCF) convergence behavior in the generalized Hartree-Fock (GHF) method. Four acceleration algorithms were implemented for efficient SCF convergence in the GHF method: the damping algorithm, the conventional direct inversion in the iterative subspace (DIIS), the energy-DIIS (EDIIS), and a combination of DIIS and EDIIS. Four different systems with varying complexity were used to investigate the SCF convergence using these algorithms, ranging from atomic systems to metal complexes. The numerical assessments demonstrated the effectiveness of a combination of DIIS and EDIIS for GHF calculations in comparison with the other discussed algorithms.
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U2 - 10.1016/j.cplett.2016.05.047
DO - 10.1016/j.cplett.2016.05.047
M3 - Article
AN - SCOPUS:84973365168
SN - 0009-2614
VL - 657
SP - 65
EP - 71
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -