# Literature¶

## Links to guides and manual pages¶

The GPAW calculator Manual

The Development pages

The code Overview

The Features and algorithms in GPAW

## Reports, presentations, and theses using gpaw¶

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:
- 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 May 18, 2013)

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.

The six method papers are:

- gpaw1:
J. J. Mortensen, L. B. Hansen, and K. W. Jacobsen

Real-space grid implementation of the projector augmented wave method

Physical Review B, Vol.

**71**, 035109 (2005)- tddft:
M. Walter, H. Häkkinen, L. Lehtovaara, M. Puska, J. Enkovaara, C. Rostgaard, and J. J. Mortensen

Time-dependent density-functional theory in the projector augmented-wave method

Journal of Chemical Physics, Vol.

**128**, 244101 (2008)- lcao:
A. H. Larsen, M. Vanin, J. J. Mortensen, K. S. Thygesen, and K. W. Jacobsen

Localized atomic basis set in the projector augmented wave method

Physical Review B, Vol.

**80**, 195112 (2009)- gpaw2:
J. Enkovaara, C. Rostgaard, J. J. Mortensen, J. Chen, M. Dulak, L. Ferrighi, J. Gavnholt, C. Glinsvad, V. Haikola, H. A. Hansen, H. H. Kristoffersen, M. Kuisma, A. H. Larsen, L. Lehtovaara, M. Ljungberg, O. Lopez-Acevedo, P. G. Moses, J. Ojanen, T. Olsen, V. Petzold, N. A. Romero, J. Stausholm, M. Strange, G. A. Tritsaris, M. Vanin, M. Walter, B. Hammer, H. Häkkinen, G. K. H. Madsen, R. M. Nieminen, J. K. Nørskov, M. Puska, T. T. Rantala, J. Schiøtz, K. S. Thygesen, and K. W. Jacobsen

J. Phys.: Condens. Matter

**22**, 253202 (2010)- response:
Jun Yan, Jens. J. Mortensen, Karsten W. Jacobsen, and Kristian S. Thygesen

Phys. Rev. B

**83**, 245122 (2011)- csm:
A. Held and M. Walter

Simplified continuum solvent model with a smooth cavity based on volumetric data

J. Chem. Phys.

**141**, 174108 (2014)

All citing articles: