Ab initio SOFA quantum dynamics for chemical reaction

This Letter presents a sequential one-dimensional fitting approach (SOFA) to generate potential energies from a given set of ab initio data for tetraatomic systems. The SOFA approach allows one to carry out quantum dynamics calculation directly from pre-calculated ab initio energy points. Thus one could bypass the tedious and often intractable process of fitting global multi-dimensional potential energy surfaces (PES) which is a major bottleneck in computational quantum dynamics. The method of SOFA dynamics and its numerical application to the benchmark H2+OH reaction in five mathematical dimensions are presented in this Letter.