Structural database for reducing cost in materials design and complexity of multiscale computations

Abstract

Computational complexity of multiscale methods based on the first-principles energetics is analyzed. Computational cost of such methods is dominated by expensive first-principles determination of structural energies and atomic forces, including structural relaxations. Information integration is an opportunity to eliminate recalculation of known data, and, consequently, to reduce the total cost of multiscale calculations. We propose the Structural Database as a universal tool for structural data integration, and explain its conceptual design and functionality, including data mining options. To exemplify benefits provided by the Structural Database, we consider search for new ground states, construction of a phase diagram for a bulk material, and prediction of surface patterning. We show that the Structural Database is a powerful tool for information integration and data mining, which can greatly reduce the cost of multiscale computations and materials design. © 2006 Wiley Periodicals, Inc. Complexity 11: 36–42, 2006