In a recently proposed method, the time-dependent Schrödinger equation is integrated in the interaction representation rather than in the usual Schrödinger representation. This approach is superior to the conventional one for carrying out quantum scattering calculations due to a large reduction in the number of grid points and the use of large time increments for the numerical integration. This paper presents a method that combines the use of FFT and quadrature schemes to eliminate the finite boundary reflection resulting from the discrete Fourier transform. As a result, the method is free of finite boundary reflection and therefore achieves a further reduction in the number of grid points.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry