Program Manager: Dr. Judah Goldwasser
 Existing methods for materials development rely on synthetic methods of either perturbing known material systems or substituting atomic constituents to achieve desired properties. This is costly in terms of labor and time and leaves large portions of the parameter space unexplored. As a result of computational complexity, theoretical methods are seldom used to suggest new structures or to suggest the substitution of atoms in a structure to achieve the desired physical properties. Instead, such models are generally only used to calculate various properties of known structures. The desired approach to ab initio materials design is based on inverse methods where the desired properties are input, and the atoms and their relative placement are computed.
Recent efforts suggest that advances in mathematical techniques that reduce the complexity of ab initio methods, coupled to recent advances in the ab initio methods themselves, supported by ubiquitous compute power, would enable material designers to approach materials as an inverse problem. Moreover, such an approach would suggest synthesis routes for the materials of interest, while exploring portions of the parameter space heretofore unexplored. DARPA is investigating the development of tools to solve the inverse problem, thereby minimizing the number of experiments that are performed, including synthesis, while focusing on the design of new nonlinear optical materials, as well as thermoelectric and spintronic materials. Performers in the Predicting Real Optimized Materials (PROM) Program have made significant advances in computational and inverse methods. Using these methods, the PROM Program has predicted several new materials including a layered
Ga1-xMnxAs structure that has a predicted Curie temperature above room temperature, several thermoelectric compounds with a figure of merit
ZT > 3, and a nonlinear optical material in the telecommunication wavelengths whose properties exceed the best known material by a factor of 100. Currently, the materials that have been predicted are being synthesized and their properties measured to verify the PROM methodology.
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