Exploring Potential Energy Surfaces and Reaction Pathways 

In atomistic simulation exploring the potential energy surface (PES) and locating the saddle point provides information about the transition rate in harmonic transition state theory. The lowest energy path connecting the stable states is called the minimum energy path (MEP). Evaluating MEP using computations only, offers great potential for screening and designing efficient catalysts for reactions of industrial interest. Despite the robustness of the MEP finding methods, computational efforts are large when ab-initio or electronic density functional calculations (DFT) are used to calculate energy and forces. In this work, we are developing novel algorithms that can find MEP with specified accuracy and low computational effort.