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On the Cover

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Density Functional Theory in Materials Research. Contour plot of H2 density in a metalorganic framework with formula unit Zn4O(O2C-C6H4-CO2)3. Red regions indicate high H2 density; blue regions indicate low H2 density. The density was calculated by a molecular dynamics simulation run at 77 K using density functional theory with the Perdew–Burke–Ernzerhof generalized gradient approximation as implemented in the Vienna ab initio Simulation Package (VASP). The plot was generated using VaspView by Tim Mueller at the Massachusetts Institute of Technology. See the technical theme that begins on p. 659.