Orbital Optimization in the Resonating Hartree-Fock Approximation and Its Application to the One Dimensional Hubbard Model
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概要
- 論文の詳細を見る
A tractable direct optimization algorithm is developed to optimize orbitals in the Slater determinants (S-dets) in a resonating Hartree-Fock (Res HF) wave function. We reduce the variation space using the orbitals to put the first order energy variation in the steepest descent direction. The orbitals in the next iteration are determined so as to minimize the energy functional including up to the second order variation. This algorithm is applied to the one dimensional Hubbard model of half-filling. The optimized S-dets much deviate from the trial S-dets prepared from the HF calculations. The Res HF ground state generated with a few S-dets explains from 99.9 to 95.0% of the ground state correlation energy in all the correlation regimes. We have spin correlation functions with the correct short and long range behaviors and the lowest triplet and singlet spin excitations with correct dispersions, suggesting that the optimization of orbitals incorporates long range spin fluctuations and their mode-mode couplings.
- 社団法人日本物理学会の論文
- 1993-05-15
著者
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FUKUTOME Hideo
Department of Physics, Kyoto University
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YAMAMOTO Shoji
Department of Physics, Hokkaido University
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Fukutome Hideo
Department Of Physics Faculty Of Science Kyoto University
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IKAWA Atsushi
Department of Physics,Kyoto University
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Yamamoto Shoji
Department Of Biological Chemistry And Crest (core Research For Educational Science And Technology)
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Fukutome Hideo
Department Of Rhysics Kyoto University
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Ikawa Atsushi
Department Of Rhysics Kyoto University
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Ikawa Atsushi
Department Of Chemistry Graduate School Of Science Kyoto University
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Yamamoto Shoji
Department Of Rhysics Kyoto University
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