Figure 1
APS/Alan Stonebraker

Figure 1: The energetics of predicting materials. A schematic free energy landscape for different crystallographic configurations is given by the blue line. Note the small difference in energy between various structures compared with the total energy of a crystal demanding high computational accuracy. The application of pressure as done by Gou et al. will modify the energy landscape (red curve), potentially stabilizing new structures. The ground state (such as superconductivity, magnetism, or other forms of order) for a given structure is determined at even lower energy scales, as depicted in the inset. The addition of strong electronic correlations in some materials will further modify the landscape over large energy scales up to 10 eV, making predictions even more challenging.