Activation–Relaxation Technique: An efficient way to find minima and saddle points of potential energy surfaces
Antoine Jay, Miha Gunde, Nicolas Salles, Matic Poberžnik, Layla Martin‐Samos, N. Richard, Stefano de Gironcoli, Normand Mousseau, Anne Hémeryck
Topics & Concepts
Maxima and minimaSaddle pointRelaxation (psychology)Potential energy surfaceEnergy landscapeAb initioComputer scienceActivation energyPreprocessorEnergy (signal processing)Process (computing)SaddleComputational chemistryChemical physicsWork (physics)Potential energyChemistryComputational scienceStatistical physicsPhysicsAtomic physicsArtificial intelligenceMathematicsMathematical optimizationPhysical chemistryNeuroscienceQuantum mechanicsThermodynamicsGeometryBiologyMathematical analysisOperating systemMachine Learning in Materials ScienceMolecular Junctions and NanostructuresAdvanced Chemical Physics Studies