Difference between revisions of "ARTEMIS WISHLIST"
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* Random structure prediction between layers | *# Random structure prediction between layers | ||
* Restarting the interface calculations, and using the energy landscape to calculate the optimal in plane shift for the interface. | *# Restarting the interface calculations, and using the energy landscape to calculate the optimal in plane shift for the interface. | ||
* Create defects | *# Create defects | ||
* Improved swapping and intermixing at the interface | *# Improved swapping and intermixing at the interface | ||
* Output files for (i) VASP, (ii) CRYSTAL14, (iii) Quantum Espresso, (iv) CASTEP. | *# Output files for (i) VASP, (ii) CRYSTAL14, (iii) Quantum Espresso, (iv) CASTEP. | ||
* Restart and calculate optimal slab thickness to minimise interlayer interaction - additional study based on CAD to explore this. | *# Restart and calculate optimal slab thickness to minimise interlayer interaction - additional study based on CAD to explore this. | ||
* Non-periodic interfaces | *# Non-periodic interfaces | ||
* Elastic coefficients from bulk to calculate optimal lattice matching (in particular, the strain-lattice constant ratio). | *# Elastic coefficients from bulk to calculate optimal lattice matching (in particular, the strain-lattice constant ratio). | ||
* How to calculate "third" axis optimal length a-priori. | *# How to calculate "third" axis optimal length a-priori. | ||
* Evaluate strain matrix to calculate the energy of formation of the interface. | *# Evaluate strain matrix to calculate the energy of formation of the interface. | ||
* Using strained systems to calculate the energy when the interface "breaks" | *# Using strained systems to calculate the energy when the interface "breaks" | ||
* Add a surface classification | *# Add a surface classification | ||
* Add a vacuum for non-isotropic materials that form interfaces | *# Add a vacuum for non-isotropic materials that form interfaces | ||
* Add a surface reconstruction estimate for advanced systems such as GaAs (see beta 2x4 surfaces and the like). | *# Add a surface reconstruction estimate for advanced systems such as GaAs (see beta 2x4 surfaces and the like). | ||
Revision as of 12:20, 15 August 2019
Wish list of future features:
- Random structure prediction between layers
- Restarting the interface calculations, and using the energy landscape to calculate the optimal in plane shift for the interface.
- Create defects
- Improved swapping and intermixing at the interface
- Output files for (i) VASP, (ii) CRYSTAL14, (iii) Quantum Espresso, (iv) CASTEP.
- Restart and calculate optimal slab thickness to minimise interlayer interaction - additional study based on CAD to explore this.
- Non-periodic interfaces
- Elastic coefficients from bulk to calculate optimal lattice matching (in particular, the strain-lattice constant ratio).
- How to calculate "third" axis optimal length a-priori.
- Evaluate strain matrix to calculate the energy of formation of the interface.
- Using strained systems to calculate the energy when the interface "breaks"
- Add a surface classification
- Add a vacuum for non-isotropic materials that form interfaces
- Add a surface reconstruction estimate for advanced systems such as GaAs (see beta 2x4 surfaces and the like).