Particular and homogeneous solutions of time-independent wavepacket Schrodinger equations: calculations using a subset of eigenstates of undamped or damped Hamiltonians
Ss. Iyengar et al., Particular and homogeneous solutions of time-independent wavepacket Schrodinger equations: calculations using a subset of eigenstates of undamped or damped Hamiltonians, THEOR CH AC, 104(6), 2000, pp. 471-483
A variety of causal, particular and homogeneous solutions to the time-indep
endent wavepacket Schrodinger equation have been considered as the basis fo
r calculations using Chebychev expansions, finite-tau expansions obtained f
rom a partial Fourier transform of the time-dependent Schrodinger equation,
and the distributed approximating functional (DAF) representation for the
spectral density operator (SDO). All the approximations are made computatio
nally robust and reliable by damping the discrete Hamiltonian matrix along
the edges of the finite grid to facilitate the use of compact grids. The ap
proximations are found to be completely well behaved at all values of the (
continuous) scattering energy. It is found that the DAF-SDO provides a suit
able alternative to Chebychev propagation.