A projector augmented wave (PAW) code for electronic structure calculations. II: Pwpaw for periodic solids in a plane wave basis (Q5938251)
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scientific article; zbMATH DE number 1621669
| Language | Label | Description | Also known as |
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| English | A projector augmented wave (PAW) code for electronic structure calculations. II: Pwpaw for periodic solids in a plane wave basis |
scientific article; zbMATH DE number 1621669 |
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A projector augmented wave (PAW) code for electronic structure calculations. II: Pwpaw for periodic solids in a plane wave basis (English)
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23 September 2001
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local density approximation
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density functional theory
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self-consistent calculation
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periodic solid
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structural geometry optimization
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molecular dynamics simulations
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Born-Oppenheimer approximation
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0.9430543
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0.8532536
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[For part I see the authors, ibid. 135, 329-347 (2001; Zbl 0984.81192).]NEWLINENEWLINENEWLINEThe \(pwpaw\) code is a plane wave implementation of the Projector Augmented Wave (PAW) method developed by Blöchl for electronic structure calculations within the framework of density functional theory. In addition to the self-consistent calculation of the electronic structure of a periodic solid, the program has a number of other capabilities, including structural geometry optimization and molecular dynamics simulations within the Born-Oppenheimer approximation.
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