An analysis for the DIIS acceleration method used in quantum chemistry calculations (Q652719)
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scientific article; zbMATH DE number 5988594
| Language | Label | Description | Also known as |
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| default for all languages | No label defined |
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| English | An analysis for the DIIS acceleration method used in quantum chemistry calculations |
scientific article; zbMATH DE number 5988594 |
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An analysis for the DIIS acceleration method used in quantum chemistry calculations (English)
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15 December 2011
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quantum chemistry
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electronic structure calculation
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acceleration
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nonlinear equations
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Newton's method
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Broyden's method
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GMRES
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SCF algorithms
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Hartree-Fock
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0.8336307406425476
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0.8126410841941833
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0.7620779275894165
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0.7584647536277771
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0.7375144362449646
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