[DFTB-Plus-User] DFTB+ Scaling

Sharma SRK Chaitanya Yamijala sharmajncasr at gmail.com
Tue May 2 22:41:23 CEST 2017

Dear all,

In the DFTB+ paper (2007 JPCA), it is mentioned that the bottleneck is the
diagonalization and it's scaling is O(N^3) [due to sparse to square
conversion and using LAPACK routines]. May I know, whether this is the
scaling of the current version of DFTB+ or any improvements are there?

My understanding of N is the total number of basis functions in the system
(as Hamiltonian elements are H_uv (u,v are the atomic orbitals)). Kindly,
correct me if I am wrong.


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