Electronic structure packages: two implementations of the projector augmented wave (PAW) formalism
DOI10.1016/J.CPC.2010.07.036zbMATH Open1219.81270OpenAlexW2109495657MaRDI QIDQ548943FDOQ548943
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
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
Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45) Molecular physics (81V55) Statistical mechanics of solids (82D20)
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)
- Parallel implementation of the projector augmented plane wave method for charged systems
- Variational projector augmented-wave method: theoretical analysis and preliminary numerical results
- Variational projector augmented-wave method
- Implementation of the projector augmented-wave method: the use of atomic datasets in the standard PAW-XML format
- 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
- Projector augmented-wave method: an analysis in a one-dimensional setting
Uses Software
This page was built for publication: Electronic structure packages: two implementations of the projector augmented wave (PAW) formalism
Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q548943)
