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DFT is an exciting and powerful tool, and given the many possible materials and their wide-ranging properties, it makes sense that the ability to streamline the materials discovery process could unlock tremendous scientific, economic and societal potential.
However, it is also important to recognise the limitations of this tool, such as the importance of convergence tests and the suitability of different approximations (e.g. the choice of exchange-correlation potential), to ensure that any results obtained are physically meaningful.
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