The text version of the MECCA license.

University of Illinois/Open Source License

Copyright (c) 2008, University of Illinois Board of Trustees. All rights reserved.

Developed by:

D.D. Johnson et al.
Department of Materials Science and Engineering,
University of Illinois Urbana-Champaign
http://web.mse.uiuc.edu/     (to appear http://www.mcc.uiuc.edu/MECCA/)

Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the ``Software), to deal with the Software without restriction (save selling), including without limitation the rights to use, copy, modify, merge, publish, distribute, and sublicense copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:

* Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimers.

* Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimers in the documentation and/or other materials provided with the distribution.

* Neither the names of University of Illinois, nor the names of its contributors may be used to endorse or promote products derived from this Software without specific prior written permission.

* We obtain copy and unlimited use of enhancements to code.

* Joint authorship of at least two referred journal publications is agreed.

* Users agree to cite relevant articles in their papers (at least two): see list below.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS WITH THE SOFTWARE.

KKR-DCA Citation List

KKR-DCA electronic-structure implementation
• D.A. Biava, Subhradip Ghosh, D.D. Johnson, W.A. Shelton, and A.V. Smirnov, "Systematic, multisite short-range-order corrections to the electronic structure of disordered alloys from a first-principles KKR nonlocal CPA dynamical cluster approximation," Phys. Rev. B 72, BR113105-4 (2005).
  KKR-DCA Lloyd Formula
• Subhradip Ghosh, D.A. Biava, W.A. Shelton, and D.D. Johnson, "Systematically exact, integrated density of states Lloyd's formula for disordered alloys with short-range order," Phys. Rev. B 73, 085106-12 (2006).

O(N) Scaling of screened k-space KKR
• A.V. Smirnov and D.D. Johnson, "Efficiency and scaling of the screened Korringa-Kohn-Rostoker method for large-scale calculations," Comp. Phys. Comm. 148, 74-80 (2002).
  Screened k-space KKR
• "Accuracy and limitations of localized Green's function methods for materials science applications," Phys. Rev. B 64, 235129-9 (2001).
  KKR-CPA: Partial Order
• D.D. Johnson, A.V. Smirnov, J.B. Staunton, F.J. Pinski, and W.A. Shelton, "Temperature-induced configurational excitations for predicting thermodynamic and mechanical properties of alloys," Phys. Rev. B 62, RC11917-20 (2000).
  KKR-CPA
• D.D. Johnson, et al., "Density-Functional Theory for Random Alloys: Total Energy Within the Coherent-Potential Approximation," Phys. Rev. Lett. 56, 2088-91 (1986).
• D.D. Johnson, D.M. Nicholson, F.J. Pinski, G.M. Stocks, and B.L. Gyorffy, "Total Energy and Pressure Calculations for Random Substitutionally Alloys," Phys. Rev. B 41, 9701-16 (1990).
  KKR screened-CPA
• D.D. Johnson and F.J. Pinski, "Inclusion of Charge Correlations in Calculations of the Energetics and Electronic Structure for Random Substitutional Alloys," Phys. Rev. B 48, 11553-60 (1993).