DSpace at KOASAS: Ab initio materials design using conformational space annealing and
its applications to optical materials … Advanced Search … Ab initio materials design using
conformational space annealing and its applications to optical materials …

Lately, the so-called inverse method of materials design has drawn much attention, where
specific material properties are initially assigned and target materials are subsequently
searched for. Although this method has been successful for some problems, the success of
designing complex crystal structures containing many atoms is often limited by the efficiency
of the search method utilized. Here we combine the global optimization method of
conformational space annealing (CSA) with first-principles quantum calculations and report …