Improved Elastic Image Pair Method for Finding Transition States
Yangqiu Liu, Hexiang Qi, Ming Lei
Abstract
The elastic image pair (EIP) method is a robust method for finding approximate transition states between two local minima. However, the original implementation of the method had some limitations. In this work, we present an improved EIP method, in which the moving procedure of the image pair and the convergence strategy are modified. In addition, this method is combined with the rational function optimization method to give exact transition states. Tests on a set of 45 different reactions show the reliability and efficiency in finding transition states.
Topics & Concepts
Maxima and minimaImage (mathematics)Convergence (economics)Set (abstract data type)Work (physics)Function (biology)Reliability (semiconductor)AlgorithmComputer scienceTransition (genetics)Mathematical optimizationMathematicsPhysicsArtificial intelligenceMathematical analysisChemistryQuantum mechanicsEconomic growthGeneProgramming languageEvolutionary biologyBiologyPower (physics)EconomicsBiochemistryComputational Drug Discovery MethodsAnalytical Chemistry and ChromatographyPlant biochemistry and biosynthesis