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

DOI10.1016/J.CPC.2010.07.036MaRDI QIDQ548943zbMATH OpenOpenAlexFDO

Authors Yong-Cai Geng, Sumit K. Garg

Publication date 30 June 2011

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.cpc.2010.07.036

zbMATH Keywords

electronic structure codesprojector augmented wave (PAW)

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45) Molecular physics (81V55) Statistical mechanics of solids (82D20)

Recommendations

• A projector augmented wave (PAW) code for electronic structure calculations. I: Atompaw for generating atom-centered functions
• A projector augmented wave (PAW) code for electronic structure calculations. II: Pwpaw for periodic solids in a plane wave basis
• Implementation of the projector augmented-wave method: the use of atomic datasets in the standard PAW-XML format
• Variational projector-augmented wave method: a full-potential approach for electronic structure calculations in solid-state physics
• \textsf{PWDFT.jl}: a Julia package for electronic structure calculation using density functional theory and plane wave basis
• Electronic structure calculations of solids using the WIEN2k package for material sciences
• Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations

Cites work

• A projector augmented wave (PAW) code for electronic structure calculations. I: Atompaw for generating atom-centered functions
• A projector augmented wave (PAW) code for electronic structure calculations. II: Pwpaw for periodic solids in a plane wave basis
• The Compressibility of Media under Extreme Pressures

Cited in

(7)

• Projector augmented-wave method: an analysis in a one-dimensional setting
• Variational projector augmented-wave method: theoretical analysis and preliminary numerical results
• Parallel implementation of the projector augmented plane wave method for charged systems
• A projector augmented wave (PAW) code for electronic structure calculations. I: Atompaw for generating atom-centered functions
• A projector augmented wave (PAW) code for electronic structure calculations. II: Pwpaw for periodic solids in a plane wave basis
• Implementation of the projector augmented-wave method: the use of atomic datasets in the standard PAW-XML format
• Variational projector augmented-wave method

Describes a project that uses

Uses Software

• WIEN2k
• ABINIT
• Quantum Espresso
• AtomPAW
• Pwpaw

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