Journal of Chemical Physics, Vol.105, No.9, 3569-3578, 1996
Evolution of Quantum System in Order Domain of Chebyshev Operator
A cosine transform between the order and angle of the Chebyshev operator is identified. Because the order and angle form a conjugate pair similar to energy and time, the Chebyshev state can be considered as a cosine-type evolution state in the order domain, analogous to a time-dependent wave packet. The order/angle formulation is analytically equivalent to the time/energy formulation, but the former may have some numerical advantages in certain applications. This is illustrated by examining the spectral method and the filter-diagonalization method in both formulations.
Keywords:DEPENDENT SCHRODINGER-EQUATION;MOLECULAR-DYNAMICS;FILTER-DIAGONALIZATION;POLYNOMIAL EXPANSION;TIME;SCATTERING;EIGENFUNCTIONS;SPECTROSCOPY;RESONANCES;ACCURATE