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Welcome to the dftbplus_tutorial wiki!

This is a tutorial to learn how to use DFTB+ written by Alessandro Pirrotta.

The tutorial contains the following folders:

bin/ contains the executables used in the tutorial. To obtain the executables, please go to https://www.dftbplus.org/

slater_koster/ contains the Slater-Koster parameters used by DFTB+ in this tutorial

tut01/ geometry optimization of 1,4-dithiol-benzene

tut02/ plot HOMO and LUMO orbitals for the optimized 1,4-dithiol-benzene structure

tut03/ Transport computation without periodic boundary conditions

tut04/ Transport computation with periodic boundary conditions using a modified version of DFTB+NEGF