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

DOI10.1016/S0010-4655(00)00241-1zbMath1019.81072OpenAlexW2119465688WikidataQ127249698 ScholiaQ127249698MaRDI QIDQ5938251

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

Publication date: 23 September 2001

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

Full work available at URL: https://doi.org/10.1016/s0010-4655(00)00241-1

zbMATH Keywords

density functional theoryperiodic solidBorn-Oppenheimer approximationlocal density approximationmolecular dynamics simulationsself-consistent calculationstructural geometry optimization

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Many-body theory; quantum Hall effect (81V70)

Related Items (5)

\texttt{Dftatom}: a robust and general Schrödinger and Dirac solver for atomic structure calculations ⋮ 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. I: Atompaw for generating atom-centered functions ⋮ Pwpaw

Uses Software

• AtomPAW

Cites Work

• Super-matrix methods
• A comparative study on methods for convergence acceleration of iterative vector sequences
• Jacobi--Davidson Style QR and QZ Algorithms for the Reduction of Matrix Pencils
• A Jacobi–Davidson Iteration Method for Linear Eigenvalue Problems
• Iterative Procedures for Nonlinear Integral Equations
• A projector augmented wave (PAW) code for electronic structure calculations. I: Atompaw for generating atom-centered functions

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