The exact short time propagator, in a form similar to the Crank-Nicholson method but in the spirit of spectrally transformed Hamiltonian, was proposed to solve the triatomic reactive time-dependent schrodinger equatio...The exact short time propagator, in a form similar to the Crank-Nicholson method but in the spirit of spectrally transformed Hamiltonian, was proposed to solve the triatomic reactive time-dependent schrodinger equation. This new propagator is exact and unconditionally convergent for calculating reactive scattering processes with large time step sizes. In order to improve the computational efficiency, the spectral difference method was applied. This resulted the Hamiltonian with elements confined in a narrow diagonal band. In contrast to our previous theoretical work, the discrete variable representation was applied and resulted in full Hamiltonian matrix. As examples, the collision energy-dependent probability of the triatomic H＋H2 and O＋O2 reaction are calculated. The numerical results demonstrate that this new propagator is numerically accurate and capable of propagating the wave packet with large time steps. However, the efficiency and accuracy of this new propagator strongly depend on the mathematical method for solving the involved linear equations and the choice of preconditioner.展开更多
The Lie symmetry analysis is performed for the coupled short plus （CSP） equation. We derive the infinitesimals that admit the classical symmetry group. Five types arise depending on the nature of the Lie symmetry ge...The Lie symmetry analysis is performed for the coupled short plus （CSP） equation. We derive the infinitesimals that admit the classical symmetry group. Five types arise depending on the nature of the Lie symmetry generator. In all types, we find reductions in terms of system of ordinary differential equations, and exact solutions of the CSP equation are derived, which are compared with numerical solutions using the classical fourth-order Runge-Kutta scheme.展开更多
文摘The exact short time propagator, in a form similar to the Crank-Nicholson method but in the spirit of spectrally transformed Hamiltonian, was proposed to solve the triatomic reactive time-dependent schrodinger equation. This new propagator is exact and unconditionally convergent for calculating reactive scattering processes with large time step sizes. In order to improve the computational efficiency, the spectral difference method was applied. This resulted the Hamiltonian with elements confined in a narrow diagonal band. In contrast to our previous theoretical work, the discrete variable representation was applied and resulted in full Hamiltonian matrix. As examples, the collision energy-dependent probability of the triatomic H＋H2 and O＋O2 reaction are calculated. The numerical results demonstrate that this new propagator is numerically accurate and capable of propagating the wave packet with large time steps. However, the efficiency and accuracy of this new propagator strongly depend on the mathematical method for solving the involved linear equations and the choice of preconditioner.
文摘The Lie symmetry analysis is performed for the coupled short plus （CSP） equation. We derive the infinitesimals that admit the classical symmetry group. Five types arise depending on the nature of the Lie symmetry generator. In all types, we find reductions in terms of system of ordinary differential equations, and exact solutions of the CSP equation are derived, which are compared with numerical solutions using the classical fourth-order Runge-Kutta scheme.
