DFTB+, a sparse matrix-based implementation of the DFTB method

J Phys Chem A. 2007 Jul 5;111(26):5678-84. doi: 10.1021/jp070186p. Epub 2007 Jun 14.


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.