Barriers to predictive high-throughput screening for spin-crossover
Daniel Mejı́a-Rodrı́guez, Angel Albavera-Mata, Eric Fonseca, Dian-Teng Chen, H-P. Cheng, Richard G. Hennig, S. B. Trickey
Topics & Concepts
Density functional theoryComputer scienceQuantumConstraint (computer-aided design)ThroughputCrossoverStatistical physicsMathematical optimizationMathematicsQuantum mechanicsPhysicsArtificial intelligenceWirelessTelecommunicationsGeometryMachine Learning in Materials ScienceMolecular Junctions and NanostructuresMagnetism in coordination complexes