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Atomic-scale modeling of materials based on first-principles quantum mechanics is playing an important role in a broad range of sciences, such as chemistry, biology, and geophysics. Part of our aim in this article is to introduce the usefulness of atomic-scale modeling of materials to the geoscience field. The structure, dynamics, and evolution of the Earth and other planets depend on processes that take place deep in their interiors. However, these interiors are inaccessible to direct observation due to extremely high pressures and temperatures. Laboratory experiments at high pressures and temperatures can provide important information on the physical properties of materials that constitute the Earth’s and planets’ interiors. However, recently, a new tool for materials modeling based on firstprinciples quantum mechanics has come into use for probing the properties of planetary interiors. This method has advanced to the point where it can provide reliable data for conditions of extreme high pressure and high temperature that experiments cannot achieve. High-pressure experimental and materials modeling studies regarding the physical properties of materials were generally presented in separate papers and often with a publication gap of a couple of years. A recent approach using both high-pressure experimental data and first-principles materials modeling was successful in discovering new minerals and predicting the physical properties of many materials at high pressures and temperatures. This article provides examples of the synergy between first-principles computation and high-pressure experiments. First, the argument for the determination of equations of state for materials used as pressure calibrants in high-pressure experiments is discussed. In this discussion, the advantages and disadvantages of first-principles materials modeling or highpressure experiments are described. It is hoped that the reader can understand the reliability of both the first-principles materials modeling and the high-pressure experiment. Second, some approaches to the discovery of new materials and the exploration of their physical properties at extremely high pressures and temperatures are described.

Synergy Between First-Principles Computation and Experiment in Study of Earth Science