Particular and homogeneous solutions of time-independent wavepacket Schrodinger equations: calculations using a subset of eigenstates of undamped or damped Hamiltonians

Citation
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
Citations number
59
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEORETICAL CHEMISTRY ACCOUNTS
ISSN journal
1432881X → ACNP
Volume
104
Issue
6
Year of publication
2000
Pages
471 - 483
Database
ISI
SICI code
1432-881X(200009)104:6<471:PAHSOT>2.0.ZU;2-5
Abstract
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.