Evolutionary algorithm
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2018 - Phys. Rev. Lett. - Improvements in Rattle and Crossover

This paper uses machine learned atomic potential to guide the rattle and crossover operations in an EA run, thus accelerating the structure search in SnO2(110)-(4x1) reconstruction, anatase TiO2(001)-(1x4) ridge reconstruction and quinoline(C9H7N). The atomic potential is defined as the energy difference between one structure (n atoms) and the same structure lacking one atom (n-1 atoms). $$ E _ {atomic} = E(\bold{R} _ n) - E(\bold{R} _ {n-1}) $$ A low $E_{atomic}$ means this atom is in a stable environment. Thus the atom with high $E_{atomic}$ should have high probabilities to be displaced in the rattle operation and removed in crossover operation.