Materials Science Grand-Challenges

Theoretical studies of planetary materials demand considerable sophistication and are driving materials theory/simulations to new fronts. Their electronic, structural, thermal, and transport properties need to be understood over an enormous range of pressures and temperatures. Theoretical methods must be predictive to provide reliable answers where experimental data are difficult or impossible to obtain. We believe that Density Functional Theory (DFT) augmented by zero-point-motion energy and some reasonable adjustments such as the introduction of the Hubbard U provides the over-arching theoretical framework to meet these challenges, from the description of iron at core conditions, to mantle materials, i.e., rocks consisting of multiphase alloys with strongly correlated components, to ices at high pressures.

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