An analysis for the DIIS acceleration method used in quantum chemistry calculations
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Non-linear eigensolver-based alternative to traditional SCF methods.Protonation and deprotonation enthalpies of alloxan and implications for the structure and energy of its complexes with water: a computational study.Fast divide-and-conquer algorithm for evaluating polarization in classical force fields.Gas-phase acidity and dynamics of the protonation processes of carbidopa and levodopa. A QM/QD study.Efficient algorithms for solving the non-linear vibrational coupled-cluster equations using full and decomposed tensors.On the equivalence of LIST and DIIS methods for convergence acceleration.Highly asymmetric electrolytes in the primitive model: hypernetted chain solution in arbitrary spatial dimensions.Comparison of self-consistent field convergence acceleration techniques
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P2860
An analysis for the DIIS acceleration method used in quantum chemistry calculations
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article
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wetenschappelijk artikel
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наукова стаття, опублікована в серпні 2011
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ലേഖനം
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name
An analysis for the DIIS acceleration method used in quantum chemistry calculations
@en
An analysis for the DIIS acceleration method used in quantum chemistry calculations
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type
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An analysis for the DIIS acceleration method used in quantum chemistry calculations
@en
An analysis for the DIIS acceleration method used in quantum chemistry calculations
@nl
prefLabel
An analysis for the DIIS acceleration method used in quantum chemistry calculations
@en
An analysis for the DIIS acceleration method used in quantum chemistry calculations
@nl
P2860
P1476
An analysis for the DIIS acceleration method used in quantum chemistry calculations
@en
P2093
Reinhold Schneider
Thorsten Rohwedder
P2860
P2888
P304
P356
10.1007/S10910-011-9863-Y
P577
2011-08-20T00:00:00Z