Implementation of the Projector Augmented-Wave Method: The Use of Atomic Datasets in the Standard PAW-XML Format (Q5161696): Difference between revisions

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scientific article; zbMATH DE number 7418054

Language	Label	Description	Also known as
English	Implementation of the Projector Augmented-Wave Method: The Use of Atomic Datasets in the Standard PAW-XML Format	scientific article; zbMATH DE number 7418054

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instance of

scholarly article

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title

Implementation of the Projector Augmented-Wave Method: The Use of Atomic Datasets in the Standard PAW-XML Format (English)

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zbMATH Open document ID

1490.81089

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DOI

10.4208/cicp.OA-2018-0302

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Communications in Computational Physics

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publication date

1 November 2021

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Mathematics Subject Classification ID

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density functional theory

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PAW method

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PAW-XML dataset

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describes a project that uses

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MaRDI publication profile

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cites work

Parallel 3-dim fast Fourier transforms with load balancing of the plane waves

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On the essential spectrum of Schrödinger operators

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A projector augmented wave (PAW) code for electronic structure calculations. I: Atompaw for generating atom-centered functions

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Toward the Optimal Preconditioned Eigensolver: Locally Optimal Block Preconditioned Conjugate Gradient Method

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Electronic Structure

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Optimization algorithm for the generation of ONCV pseudopotentials

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Schrödinger operators in the twentieth century

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A projector augmented wave (PAW) code for electronic structure calculations. II: Pwpaw for periodic solids in a plane wave basis

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Electronic structure packages: two implementations of the projector augmented wave (PAW) formalism

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Self-consistent-field calculations using Chebyshev-filtered subspace iteration

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full work available at URL

https://doi.org/10.4208/cicp.oa-2018-0302

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Sitelinks

Mathematics(1 entry)

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+Toward the Optimal Preconditioned Eigensolver: Locally Optimal Block Preconditioned Conjugate Gradient Method
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