PAOFLOW Release v2.0 incorporates a new, object oriented, approach to constructing and operating on Tight Biding Hamiltonians.
New features:
- A PAOFLOW object considers a single Hamiltonian, and can be operated on with the PAOFLOW class methods.
- A DataController object stores and updates information about the atomic system and the constructed Hamiltonian. The DataController is responsible for supplying such information to the various routines of PAOFLOW.
- Construct Hamiltonians directly from analytical Tight Binding models.
- Implement scattering models for non-constant relaxation time in transport calculations.
- Construct real space PAO wave functions for calculation of spatially resolved quantities.
See the examples directory (README) for usage of the new framework, constructing Tight Binding models, constructing real space PAO wave functions, and creating scattering models for non-constant relaxation time in transport calculations.
Code description can be found in the recent publication:
F.T. Cerasoli, A.R. Supka, A. Jayaraj, I. Siloi, M. Costa, J. Sławińska, S. Curtarolo, M. Fornari, D. Ceresoli, and M. Buongiorno Nardelli, Advanced modeling of materials with PAOFLOW 2.0: New features and software design, Comp. Mat. Sci. 200, 110828 (2021).