Crystal orbital algebraic diagrammatic construction
Contents
News
- 30 Jul 2007: Added German imprint
- 14 Jun 2006: Preprint on infinite HF and HCl chains.
- 14 Feb 2006: Public announcement of the CO-ADC development platform.
- 20 Jan 2006: This web site has been launched; release of CO-ADC 1.0.0.
Manifesto
The CO-ADC program suite has been designed to calculate band structures of semiconducting and insulating crystals. Thereby, the electron correlations are accounted for on ab initio level using the crystal orbital algebraic diagrammatic construction (CO-ADC) scheme. The theory is described in detail in the dissertation of Christian Buth and the related paper of Buth, Birkenheuer, Albrecht, and Fulde Phys. Rev. B 72, 195107 (2005) which is also availabe via arXiv:cond-mat/0409078.
The CO-ADC scheme is based on the algebraic diagrammatic construction (ADC) scheme for atoms, molecules, and clusters developed by the theoretical chemistry of the Ruprecht-Karls-Universität Heidelberg, Heidelberg, Germany. Please consider the articles of Schirmer, Phys. Rev. A 26, 2395-2416 (1982) and Schirmer, Cederbaum, and Walter, Phys. Rev. A 28, 1237-1259 (1983) for details.
Community
The CO-ADC program suite is developed by
- Christian Buth, Max-Planck-Institut für Physik komplexer Systeme, Dresden, Germany (lead developper)
- Martin Albrecht, Universität Siegen, Siegen, Germany (Interface to the WANNIER program)
- Thomas Sommerfeld, University of Pittsburgh, Pittsburgh, Pennsylvania, USA (Band-Lanczos algorithm)
- Hans-Dieter Meyer, Ruprecht-Karls-Universität Heidelberg, Heidelberg, Germany (Band-Lanczos algorithm)
Everybody is welcome to join the club by using CO-ADC and contributing to it! Write to Christian Buth [cbuth BEI pks PUNKT mpg PUNKT de] for further information and accounting.
The CO-ADC mailinglist for all users and developers is available for discussions and information. To send an email to the list use the email address co-adc BEI lists PUNKT pks PUNKT mpg PUNKT de.
This project would not have been possible without the continued support of a number of people. It is a pleasure for me to thank particularly
- Torsten Goerke, Elektronische Datenverarbeitung, Max-Planck-Institut für Physik komplexer Systeme, Dresden, Germany (information technology)
- Vera Habel, Rechtsreferat, Generalverwaltung der Max-Planck-Gesellschaft, München, Germany (legal advisor)
Publications
The following publications (in reverse chronology) were written using the CO-ADC program suite:
- Buth, J. Chem. Phys. 125, 154707 (2006) arXiv:cond-mat/0606081 (HF and HCl chains)
- Buth, Birkenheuer, Albrecht, Fulde, Phys. Rev. B 72, 195107 (2005) also available under arXiv:cond-mat/0409078 (LiF crystal)
- Buth, Advanced electronic structure theory: From molecules to crystals, Dissertation, Institut für Theoretische Physik, Technische Universität Dresden, 01062 Dresden, Germany, 2005, persistent URN: urn:nbn:de:swb:14-1132580113554-34509, (HF chain and LiF crystal)
Citation
Please cite the CO-ADC program suite as follows
Christian Buth, CO-ADC user’s manual, Version 1.0.0, Max-Planck-Institut für Physik komplexer Systeme, Nöthnitzer Straße 38, 01187 Dresden, Germany, 2006, with contributions by Martin Albrecht, Hans-Dieter Meyer, and Thomas Sommerfeld.
Project management system
The project management system Trac is employed which provides a powerful framework for distributed software development. Trac provides various software management tools like this wiki, a ticket tracker, a timeline and a roadmap tool.
At the heart of the project management there is a revision control system working which facilitates to manage multiple revisions of individual files in a consistent and practical manner. Thereby, it affords to track changes between different revisions and, particularly, to merge independently developed parts of the source code. These are properties which are of great value in a shared development of programs and documentation. Trac employs the open source revision control system subversion which is documented in the free book Version control with subversion.
The source code comprises several dozens of FORTRAN95 source files. There are at present ten programs.
You can easily access the subversion repository with the svn client program from your Linux shell. For example use the command line
svn log -r head:1 http://planet.pks.mpg.de/svn/co-adc
to obtain log information. A working copy, i.e., a local copy for editing and compiling, can be obtained by issuing the command
svn checkout http://planet.pks.mpg.de/svn/co-adc
which creates a directory co-adc in the current directory. It comprises a snapshot of the subversion repository.
I suggest to add the following aliases for frequently used commands to your shell (bash syntax given)
alias svns='svn status' alias svnu='svn update' alias svnd='svn diff | less' alias svnl='svn log -r head:1 | less'
Licensing
The files of the CO-ADC project are released under the terms of the licenses of the Free Software Foundation; namely, the GNU General Public License, the GNU Lesser General Public License and the GNU Free Documentation License. These licensing models were chosen to guarantee maximum freedom in the use and development of CO-ADC while assuring that the past, present and all future versions of the code are published and remain free. We encourage every researcher who modifies CO-ADC to submit his or her changes to us. This can most easily be done by using the subversion revision control system provided here.
When adding new files to the repository, please make sure that they carry the appropriate license plate. For the GNU General Public License use
! Copyright (c) year your name ! ! This program is free software; you can redistribute it and/or modify ! it under the terms of the GNU General Public License as published by ! the Free Software Foundation; either version 2 of the License, or ! (at your option) any later version. ! ! This program is distributed in the hope that it will be useful, ! but WITHOUT ANY WARRANTY; without even the implied warranty of ! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ! GNU General Public License for more details. ! ! You should have received a copy of the GNU General Public License ! along with this program; if not, write to the Free Software ! Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.
and for the GNU Lesser General Public License use
! Copyright (c) year your name ! ! This library is free software; you can redistribute it and/or ! modify it under the terms of the GNU Lesser General Public ! License as published by the Free Software Foundation; either ! version 2.1 of the License, or (at your option) any later version. ! ! This library is distributed in the hope that it will be useful, ! but WITHOUT ANY WARRANTY; without even the implied warranty of ! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU ! Lesser General Public License for more details. ! ! You should have received a copy of the GNU Lesser General Public ! License along with this library; if not, write to the Free Software ! Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA
To apply the GNU Free Documentation License to LaTEX files please use
Copyright (c) year your name
\smallskip
\noindent Permission is granted to copy, distribute and/or modify this
document under the terms of the GNU Free Documentation License,
Version 1.2 or any later version published by the Free Software
Foundation; with no Invariant Sections, no Front-Cover Texts,
and no Back-Cover Texts.
A copy of the license (``\texttt{fdl.txt}'') is distributed
with this document.
You can also write to the Free Software Foundation, Inc.,
51 Franklin St, Fifth Floor, Boston, MA 02110-1301, USA.
Append the following notice to wiki pages
Copyright (c) year your name [`user BEI institution PUNKT country`][[BR]] Permission is granted to copy, distribute and/or modify this document under the terms of the [http://www.gnu.org/copyleft/fdl.html GNU Free Documentation License], Version 1.2 or any later version published by the [http://www.fsf.org Free Software Foundation]; with no Invariant Sections, no Front-Cover Texts, and no Back-Cover Texts.
Copyright (c) 2006, 2007 Christian Buth [cbuth BEI pks PUNKT mpg PUNKT de]
Permission is granted to copy, distribute and/or modify this document
under the terms of the
GNU Free Documentation License,
Version 1.2 or any later version published by the
Free Software Foundation;
with no Invariant Sections, no Front-Cover Texts, and no Back-Cover Texts.
URL of this page: http://planet.pks.mpg.de/trac/co-adc/wiki/WikiStart
