Difference between revisions of "ARTEMIS WISHLIST"
Shepplestone (talk | contribs) (Created page with "Wish list of future features: 1) Random structure prediction between layers 2) Restarting the interface calculations, and using the energy landscape to calculate the optimal...") |
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1) Random structure prediction between layers | 1) Random structure prediction between layers | ||
2) Restarting the interface calculations, and using the energy landscape to calculate the optimal in plane shift for the interface. | 2) Restarting the interface calculations, and using the energy landscape to calculate the optimal in plane shift for the interface. | ||
3) Create defects | 3) Create defects | ||
4) Improved swapping and intermixing at the interface | 4) Improved swapping and intermixing at the interface | ||
5) Output files for (i) VASP, (ii) CRYSTAL14, (iii) Quantum Espresso, (iv) CASTEP. | 5) Output files for (i) VASP, (ii) CRYSTAL14, (iii) Quantum Espresso, (iv) CASTEP. | ||
Revision as of 09:16, 13 August 2019
Wish list of future features:
1) Random structure prediction between layers
2) Restarting the interface calculations, and using the energy landscape to calculate the optimal in plane shift for the interface.
3) Create defects
4) Improved swapping and intermixing at the interface 5) Output files for (i) VASP, (ii) CRYSTAL14, (iii) Quantum Espresso, (iv) CASTEP. 6) Restart and calculate optimal slab thickness to minimise interlayer interaction - additional study based on CAD to explore this. 7) Non-periodic interfaces 8) Elastic coefficients from bulk to calculate optimal lattice matching (in particular, the strain-lattice constant ratio). 9) How to calculate "third" axis optimal length a-priori. 10) Evaluate strain matrix to calculate the energy of formation of the interface. 11) Using strained systems to calculate the energy when the interface "breaks" 12) Add a surface classification 13) Add a vacuum for non-isotropic materials that form interfaces 14) Add a surface reconstruction estimate for advanced systems such as GaAs (see beta 2x4 surfaces and the like).