One longstanding problem has sidelined life-saving drugs, stalled next-generation batteries, and kept archaeologists from identifying the origins of ancient artifacts. For more than 100 years, ...

We introduce and discuss a method for global optimization of atomic structures based on the introduction of additional degrees of freedom describing: 1) the chemical identities of the atoms, 2) the ...

Knowledge of the three-dimensional atomic structure of natural and manufactured materials allows us to calculate their physical properties and deduce their function from first principles. Because of ...