Quantum dynamics(QD)calculations of polyatomic systems are very important,however,accu-rate QD calculations for molecular system with more than six atoms remain a challenge nowadays . The process-oriented basis function customization(PBFC)-parallelized iterative(PI) method is an efficient QD method developed by Bian's group,which has been applied in accurate QD calculations of H transfer rate in malonal-dehyde,a nine-atom isomerization system. In this review,we first present an explanation on the basic idea of PBFC,which may have general importance,and then focus on the details of the PBFC-PI method,its combi-nation with other methods and the recent progresses in its applications. Using these methods,large-scale parallel calculations have been performed for three kinds of benchmark systems,featuring single H transfer, concerted double H transfer,and sequential double H transfer,respectively. These calculations are helpful for acquiring new insights into H transfer processes.
Quantum dynamicsIterative methodTunneling splittingMalonaldehydeDouble hydrogen transfer
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