ARTEMIS WISHLIST

Wish list of future features:

V2

1. Restarting the interface calculations, and using the energy landscape to calculate the optimal in plane shift for the interface.
2. Create defects
3. Improved swapping and intermixing at the interface
4. Output files for:
   • VASP,
   • CRYSTAL14,
   • Quantum Espresso,
   • CASTEP.
5. Restart and calculate optimal slab thickness to minimise interlayer interaction - additional study based on CAD to explore this.
6. Non-periodic interfaces
7. Elastic coefficients from bulk to calculate optimal lattice matching (in particular, the strain-lattice constant ratio).
8. How to calculate "third" axis optimal length a-priori.
9. Evaluate strain matrix to calculate the energy of formation of the interface.
10. Using strained systems to calculate the energy when the interface "breaks"
11. Restart, and read all energies to pick optimal interface.

V3 feature

1. Tersoff estimates
2. Random structure prediction between layers
3. Add a surface classification
4. Add a vacuum for non-isotropic materials that form interfaces
5. Add a surface reconstruction estimate for advanced systems such as GaAs (see beta 2x4 surfaces and the like).
6. Using strain as an estimate of the number of swaps needed to reduce interface energy.