Documentation¶
Important links¶
Tutorials: Tutorials
Exercises: Exercises
Introduction to the theory of PAW:
The Development pages
The code Overview
The Features and algorithms in GPAW
Reports, presentations, and theses using gpaw¶
Slides from the “GPAW 2021 Users and developers meeting”: A tour of the GPAW source code
Summer-school 2014 talk about PAW, GPAW and ASE:
ss14.pdfA short note on the basics of PAW:
paw_note.pdfA master thesis on the inclusion of non-local exact exchange in the PAW formalism, and the implementation in gpaw:
rostgaard_master.pdfA master thesis on the inclusion of a localized basis in the PAW formalism, plus implementation and test results in GPAW:
marco_master.pdfA master thesis on the inclusion of localized basis sets in the PAW formalism, focusing on basis set generation and force calculations:
askhl_master.pdfA course report on a project involving the optimization of the setups (equivalent of pseudopotentials) in gpaw:
askhl_10302_report.pdfSlides from a talk about PAW:
mortensen_paw.pdfSlides from a talk about GPAW development:
mortensen_gpaw-dev.pdfSlides from a mini symposium during early development stage:
mortensen_mini2003talk.pdf
Articles on the PAW formalism¶
- The original article introducing the PAW formalism:
- A different formulation of PAW by Kresse and Joubert designed to make the transition from USPP to PAW easy.
- G. Kresse and D. JoubertPhysical Review B, Vol. 59, 1758, 1999
- A second, more pedagogical, article on PAW by Blöchl and co-workers.
- P. E. Blöchl, C. J. Först, and J. SchimplBulletin of Materials Science, Vol. 26, 33, 2003
Citations of the GPAW method papers¶
(updated on 18 Mar 2021)
The total number of citations above is the number of publications citing at least one of the other papers, not the sum of all citation counts.
See Citation: How should I cite GPAW? for a list of the method papers.