ИСТИНА

A parallelized three-dimensional time-dependent Schrodinger equation (TDSE) solver for one electron systems is presented in this paper. The TDSE solver is based on finite-difference method in Cartesian coordinates and uses simple explicit leap-frog numerical scheme. This simplicity provides very efficient parallelization and high performance of calculations using graphical processing units (GPUs). E.g. calculation of 106 time-steps on the 1000x1000x1000 numerical grid takes only 16 hours on 16 Tesla M2090. The TDSE solver demonstrates scalability (parallel efficiency) close to 100% with some limitations on the problem size. The comparison with other TDSE solvers shows that GPU based TDSE solver is 3 times faster for the problems of the same size and the same cost of computational resources, this benefit can be increased up to 10 times using problem-specific non-Cartesian coordinates. The TDSE solver was applied to the calculation of the resonant charge transfer during H+ - H0 collision.