Documentation

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.pdf

  • A short note on the basics of PAW: paw_note.pdf

  • A master thesis on the inclusion of non-local exact exchange in the PAW formalism, and the implementation in gpaw: rostgaard_master.pdf

  • A master thesis on the inclusion of a localized basis in the PAW formalism, plus implementation and test results in GPAW: marco_master.pdf

  • A master thesis on the inclusion of localized basis sets in the PAW formalism, focusing on basis set generation and force calculations: askhl_master.pdf

  • A course report on a project involving the optimization of the setups (equivalent of pseudopotentials) in gpaw: askhl_10302_report.pdf

  • Slides from a talk about PAW: mortensen_paw.pdf

  • Slides from a talk about GPAW development: mortensen_gpaw-dev.pdf

  • Slides from a mini symposium during early development stage: mortensen_mini2003talk.pdf

Articles on the PAW formalism

The original article introducing the PAW formalism:
P. E. Blöchl
Physical Review B, Vol. 50, 17953, 1994
A different formulation of PAW by Kresse and Joubert designed to make the transition from USPP to PAW easy.
G. Kresse and D. Joubert
Physical 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. Schimpl
Bulletin of Materials Science, Vol. 26, 33, 2003

Citations of the GPAW method papers

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(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.