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Density functional theory (DFT) has been called the “standard model” for the materials sciences. It provides and excellent balance between the quality of its description of the electrons in a material, and computational cost.


Methodological developments might focus on the development of the theory behind the computation of previously unavailable quantities (for example, a new spectroscopic observable or material property), or on speed, robustness and accuracy.


The development of high quality, and widely available, computer codes, which implement modern electronic structure methods, has been central to their impact on materials science. Codes, such as CASTEP, consist of many hundreds of thousands of line of code, which must be debugged and maintained. Such an undertaking is only possible through the collaborative work of teams of researchers.


DFT computations routinely support a wide range of experimental materials science, from providing an interpretation of analytical spectra, to generating thermodynamic data to explain phase transitions and other transformations. Purely computational studies might seek to suggest possible directions for future experimental investigation, or to probe otherwise inaccessible regimes.


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