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Density functional repository

new functionals, feedback, criticism, and positive comments are welcome... $Revision: 1.10 $, $Date: 2006/02/01 13:48:18 $

Contents

Preface

This database contains a collection of subroutines coding density functionals for use in electronic structure programs. Besides each subroutine the results of a set of test calculations employing that routine are provided. These reference data are purely meant to assist in porting the functionals to electronic structure programs. With this purpose in mind the test calculations have been designed to be as reproducible as possible.

The considerations that led to the current design are stored for reference. It is advised to read this document as it describes the calling conventions as well.

Functionals
Exchange -Functionals
x_lda [Bloch:1929, Dirac:1930] fortran77 definition atomic reference data pointwise reference data
x_b88 [Becke:1988] fortran77 definition atomic reference data pointwise reference data
x_pw91 [Perdew:1992] fortran77 definition atomic reference data pointwise reference data
x_b3 [Becke:1993] fortran77 definition atomic reference data pointwise reference data
x_pbe [Perdew:1996] fortran77 definition atomic reference data pointwise reference data
x_ft97b [Filatov:1997b] fortran77 definition atomic reference data pointwise reference data
CorrelationFunctionals
c_pz81 [Perdew:1981] fortran77 definition atomic reference data pointwise reference data
c_p86 [Perdew:1986] fortran77 definition atomic reference data pointwise reference data
c_vwn5 [Vosko:1980] fortran77 definition atomic reference data pointwise reference data
c_vwn5rpa [Vosko:1980] fortran77 definition atomic reference data pointwise reference data
c_lyp [Lee:1988] fortran77 definition atomic reference data pointwise reference data
c_pw91 [Perdew:1992] fortran77 definition atomic reference data pointwise reference data
c_pw92 [Perdew:1992a] fortran77 definition atomic reference data pointwise reference data
c_pbe [Perdew:1996] fortran77 definition atomic reference data pointwise reference data
c_ft97 [Filatov:1997a, Filatov:1997b] fortran77 definition atomic reference data pointwise reference data
Exchange &Correlation - Functionals
xc_pw91 [Perdew:1992] fortran77 definition atomic reference data pointwise reference data
xc_b3lyp [Stephens:1994, Hertwig:1997, Frisch:1998] fortran77 definition atomic reference data pointwise reference data
xc_ft97 [Filatov:1997a, Filatov:1997b] fortran77 definition atomic reference data pointwise reference data
xc_b97 [Becke:1997] fortran77 definition atomic reference data pointwise reference data
xc_b97_1 [Hamprecht:1998, Becke:1997] fortran77 definition atomic reference data pointwise reference data
xc_edf1 [Adamson:1998] fortran77 definition atomic reference data pointwise reference data
xc_hcth [Hamprecht:1998] fortran77 definition atomic reference data pointwise reference data
xc_hcth120 [Boese:2000] fortran77 definition atomic reference data pointwise reference data
xc_hcth147 [Boese:2000] fortran77 definition atomic reference data pointwise reference data
xc_hcth407 [Boese:2001] fortran77 definition atomic reference data pointwise reference data
xc_b97_2 [Wilson:2001, Becke:1997] fortran77 definition atomic reference data pointwise reference data

Reference data per atomic system

1He reference data
1Ne reference data
1Ar reference data
1Kr reference data
1Xe reference data
3He reference data
4N reference data
4P reference data
4As reference data
4Sb reference data

Citation

In addition to the original scientific reference of the functionals, users of this repository are required to include the following citation in any publications resulting from its use:

Functionals were obtained from the Density Functional Repository as developed and distributed by the Quantum Chemistry Group, CCLRC Daresbury Laboratory, Daresbury, Cheshire, WA4 4AD United Kingdom. Contact Huub van Dam (h.j.j.vandam@dl.ac.uk) or Paul Sherwood for further information.

Copyright notice

This database was prepared as a result of work undertaken by CCLRC. Users may view, print and download the content for personal use only. In addition users may incorporate any source code into software packages and redistribute any source code provided the source code is not changed in anyway and is properly cited in any documentation or publication related to its use.

Disclaimer

Whilst CCLRC has endeavoured to ensure that the Content provided by us on this site is accurate, the editorial views expressed on these pages are not representative of the views of CCLRC and CCLRC gives no warranty, express or implied, as to the non-infringement of third party rights, reliability, accuracy, completeness or usefulness of the content contained within these pages or in relation to material linked to or from this site.

CCLRC assumes no liability for any claims by a third party for loss (direct, indirect or consequential) which may arise from reliance on the Content of these pages or in respect of any error or omission, except in relation to death or personal injury caused by our negligence.

Acknowledgements

A number of people have contributed to this repository in various ways. Without their contributions maintaining a repository of this nature would be impossible.

First of all I would like to thank Fred Manby and Peter Knowles for providing me with the dfauto program [Strange:2001]. Without this essential piece of machinery it would have been impossible to generate all the second derivatives of the functionals in a sensible amount of time.

I would like to thank Nicholas Handy for providing me with the source code of the HCTH, B97 and B97-1 functionals.

I would like to thank John Perdew and Matt Challacombe for providing implementations of the PBE functional.

Thanks also to Michael Filatov and Walter Thiel for providing implementation of the FT97 functionals.

Quantum Chemistry Group