DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method

American Chemical Society (ACS) - Tập 111 Số 26 - Trang 5678-5684 - 2007
Bálint Aradi1, B. Hourahine1, Thomas Frauenheim1
1Bremen Center for Computational Materials Science, Universität Bremen, Otto-Hahn-Alle 1, 28359 Bremen, Germany, and SUPA, Department of Physics, The University of Strathclyde, John Anderson Building, 107 Rottenrow, Glasgow G4 0NG, United Kingdom

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The pbc-0-1 parameter set can be obtained from http://www. dftb.org.