Quantum real wave packet method by using spectral difference for a triatomic reactive scattering

摘要

Along with the increasing power of computer, the molecules which can be studied within quantum mechanics principle in the field of reaction dynamics become more complicated. The shortcoming of the discrete variable representation method, i.e., the full matrix and huge inter-computer communication in MPI calculations, becomes more significant. The spectral difference method is an excellent compromise. In this work, a spectral difference approach for angular coordinate, which leads to banded kinetic matrix similar to the spectral difference method for the radial degrees of freedom, is proposed. Using the Chebyshev real wave packet approach, we demonstrate that for all three degrees of freedom for a triatomic reactive scattering process, spectral difference is able to boost much computational efficiency. The numerical advantage of our proposed method was illustrated with the reactions of H + H-2, O + 0(2), N + 0(2). (c) 2018 Elsevier B.V. All rights reserved.