A conjugate gradient method for electronic structure calculations (Q4595782)
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scientific article; zbMATH DE number 6815995
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| English | A conjugate gradient method for electronic structure calculations |
scientific article; zbMATH DE number 6815995 |
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A Conjugate Gradient Method for Electronic Structure Calculations (English)
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6 December 2017
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conjugate gradient method
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density functional theory
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electronic structure
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optimization
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algorithm
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ground state energy
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molecular systems
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numerical experiments
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0.7919530272483826
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0.7787362337112427
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0.7773213982582092
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0.7772524952888489
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0.7644534111022949
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