Difference between revisions of "ARTEMIS WISHLIST"

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1) 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.
2) 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
3) Create defects
* 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.
4) Improved swapping and intermixing at the interface
* Non-periodic interfaces
5) Output files for (i) VASP, (ii) CRYSTAL14, (iii) Quantum Espresso, (iv) CASTEP.
* Elastic coefficients from bulk to calculate optimal lattice matching (in particular, the strain-lattice constant ratio).
6) Restart and calculate optimal slab thickness to minimise interlayer interaction - additional study based on CAD to explore this.
* How to calculate "third" axis optimal length a-priori.
7) Non-periodic interfaces
* Evaluate strain matrix to calculate the energy of formation of the interface.
8) Elastic coefficients from bulk to calculate optimal lattice matching (in particular, the strain-lattice constant ratio).
* Using strained systems to calculate the energy when the interface "breaks"
9) How to calculate "third" axis optimal length a-priori.
* Add a surface classification
10) Evaluate strain matrix to calculate the energy of formation of the interface.
* Add a vacuum for non-isotropic materials that form interfaces
11) Using strained systems to calculate the energy when the interface "breaks"
* Add a surface reconstruction estimate for advanced systems such as GaAs (see beta 2x4 surfaces and the like).
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).

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).
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