DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method
Bálint AradiBremen 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 KingdomB. HourahineBremen 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 KingdomThomas FrauenheimBremen 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
2007en
ABI
Аннотация
A new Fortran 95 implementation of the DFTB (density functional-based tight binding) method has been developed, where the sparsity of the DFTB system of equations has been exploited. Conventional dense algebra is used only to evaluate the eigenproblems of the system and long-range Coulombic terms, but drop-in O(N) or O(N2) modules are planned to replace the small code sections that these entail. The developed sparse storage structure is discussed in detail, and a short overview of other features of the new code is given.
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