Computational Materials Science · 2015 · 18 citations · 24 references
Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsMaterials ChemistrySolid-state ChemistryAb Initio MethodsElectronic Band StructurePhase DiagramsPhase EquilibriaPhase StabilityPhase TransitionsAb Initio Phase StabilityElectronic Structure AnalysisElectronic Structure SimulationFinite Temperature Phase StabilityFirst-principles ModelingMagneto-electronic StructurePhase Diagram AnalysisPhase Diagram Prediction
24
First-principles simulation: ideas, illustrations and the CASTEP code
Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text
Crystal structure prediction via particle-swarm optimization
Yanchao Wang, Jian Lv, Li Zhu et al. · Physical Review B · 2010 · 2.7K citations · Full text