Crystal orbital algebraic diagrammatic construction (CO-ADC)


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 C. Buth, U. Birkenheuer, M. Albrecht, P. Fulde Phys. Rev. B 72, 195107 (2005) which is also available 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 consult the articles of J. Schirmer, Phys. Rev. A 26, 2395-2416 (1982) and J. Schirmer, L. S. Cederbaum, O. Walter, Phys. Rev. A 28, 1237-1259 (1983) for details.

The present implementation of CO-ADC is based on the WANNIER program described in A. Shukla, M. Dolg, H. Stoll, P. Fulde, Chem. Phys. Lett. 262, 213--218 (1996) and in C. Buth, Phys. Rev. B 75, 125121 (2007).




Please cite the CO-ADC program suite as follows:

Christian Buth, Crystal orbital algebraic diagrammatic construction (CO-ADC), Version 1.0.0, Theoretische Chemie, Physikalisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany, 2006, with contributions by Martin Albrecht, Hans-Dieter Meyer, Thomas Sommerfeld,


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. Each source file lists the specific license that applies to it. We encourage every researcher who modifies CO-ADC to submit his or her changes to me.


The following publications (in reverse chronology) were written using the CO-ADC program suite:

  1. C. Buth, J. Chem. Phys. 125, 154707 (2006) also available under arXiv:cond-mat/0606081 (HF and HCl chains)
  2. C. Buth, U. Birkenheuer, M. Albrecht, P. Fulde, Phys. Rev. B 72, 195107 (2005) also available under arXiv:cond-mat/0409078 (LiF crystal)
  3. C. 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)

© 2017 A letter is put into an envelope.  Then the envelope is pushed to the right. Dr. Christian Buth [homepage @]
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