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

DOI10.1016/S0010-4655(00)00244-7zbMath0984.81192MaRDI QIDQ5938250

A. R. Tackett, N. A. W. Holzwarth, G. E. Matthews

Publication date: 12 May 2002

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

zbMATH Keywords

configuration

Mathematics Subject Classification ID

Atomic physics (81V45) Software, source code, etc. for problems pertaining to quantum theory (81-04)

Related Items (10)

\textsc{a-TDEP}: temperature dependent effective potential for \textsc{Abinit} -- lattice dynamic properties including anharmonicity ⋮ Wide ranging equation of state with \texttt{Tartarus}: a hybrid Green's function/orbital based average atom code ⋮ Projector augmented-wave method: an analysis in a one-dimensional setting ⋮ Calculation of optical properties with spin-orbit coupling for warm dense matter ⋮ Extended first-principles molecular dynamics model for high temperature simulations in the \textsc{Abinit} code: application to warm dense aluminum ⋮ Implementation of the Projector Augmented-Wave Method: The Use of Atomic Datasets in the Standard PAW-XML Format ⋮ Electronic structure packages: two implementations of the projector augmented wave (PAW) formalism ⋮ A projector augmented wave (PAW) code for electronic structure calculations. II: Pwpaw for periodic solids in a plane wave basis ⋮ AtomPAW ⋮ Kubo-Greenwood electrical conductivity formulation and implementation for projector augmented wave datasets

Uses Software

• fhi98PP

Cites Work

• Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
• The Compressibility of Media under Extreme Pressures
• A projector augmented wave (PAW) code for electronic structure calculations. II: Pwpaw for periodic solids in a plane wave basis
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