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70350625920
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Understanding sections I, II, III, V and VI of Ref. is required before reading this article.
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Understanding sections I, II, III, V and VI of Ref. is required before reading this article.
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12
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70350679529
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The energy unit is 2 / (2m).
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The energy unit is 2 / (2m).
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14
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70350654633
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Note that the limit ε→0 is taken after the amplitude of the potential tends to ∞. Thus, this potential does not have the δ (R) form, and every eigenstate of HFN must be zero at ST (R).
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Note that the limit ε→0 is taken after the amplitude of the potential tends to ∞. Thus, this potential does not have the δ (R) form, and every eigenstate of HFN must be zero at ST (R).
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15
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70350640125
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The Jastrow factor does not change the nodes but accelerates convergence and improves the algorithm's numerical stability.
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The Jastrow factor does not change the nodes but accelerates convergence and improves the algorithm's numerical stability.
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16
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70350640124
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The ground-state | Ψ0 □ is formally obtained by applying the evolution operator e-τ H to a trial wave-function | ΨT ℓ=0 □ in the limit τ→∞.
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The ground-state | Ψ0 □ is formally obtained by applying the evolution operator e-τ H to a trial wave-function | ΨT ℓ=0 □ in the limit τ→∞.
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18
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70350646007
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All symmetries of H must be considered, which includes space group symmetries, spin, and particle permutations.
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All symmetries of H must be considered, which includes space group symmetries, spin, and particle permutations.
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31
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70350657714
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C. Umrigar (private communication). A description of the benefits of his suggested improvement for the ground state will be published elsewhere.
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Umrigar, C.1
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70350679528
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If the change in the wave-function coefficients is dominated by random noise, the scalar product between the old and the new δ λn can be negative and M is multiplied by a factor larger than 1.
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If the change in the wave-function coefficients is dominated by random noise, the scalar product between the old and the new δ λn can be negative and M is multiplied by a factor larger than 1.
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M. W. Schmidt, K. K. Baldrige, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993). 10.1002/jcc. 540141112
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35
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70350623801
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A SrLi dimer with 13 electrons has been compared with energy minimization calculations (Ref.). We have also a proof of principle for C 20 +2 (78 electrons and 700 determinants).
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A SrLi dimer with 13 electrons has been compared with energy minimization calculations (Ref.). We have also a proof of principle for C 20 +2 (78 electrons and 700 determinants).
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36
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Nemec, N.1
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