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Atomic-scale materials modelling based on first-principles quantum mechanics is playing an important role in the science of the Earth and the other planets. We outline the basic theory of this kind of modelling and explain how it can be applied in a variety of different ways to probe the thermodynamics, structure and transport properties of both solids and liquids under extreme conditions. After a summary of the density functional formulation of quantum mechanics and its practical implementation through pseudopotentials, we outline the simplest way of applying first-principles modelling, namely static zero-temperature calculations. We show how calculations of this kind can be compared with static compression experiments to demonstrate the accuracy of first-principles modelling at pressures reached in planetary interiors. Noting that virtually all problems concerning planetary interiors require an understanding of …