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- 17 What are the ways to ensure thermodynamic stability of a DFT modelled new structure?
- 16 Difference between potential energy, free energy and Coulomb energy in solid state physics
- 15 Ab initio molecular dynamics to check material stability at finite temperature
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- 12 How does the atomic arrangement look like in a compound that has partial/mixed site occupancies
- 12 What ab initio methods are better suited to modelling disorder in materials?
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