TY - JOUR
T1 - Optimized preconditioners for Green function evaluation in quantum reactive scattering calculations
AU - Poirier, Bill
AU - Miller, William H.
N1 - Funding Information:
We wish to thank Dr. Uri Peskin and Johannes Natterer, for providing discussion and data pertaining to the Fourier grid preconditioner. This work was supported by the Director, Office of Energy Research, Office of Basic Energy Sciences, Chemical Sciences Division of the US Department of Energy under contract DE-AC03-76SF00098.
PY - 1997/1/31
Y1 - 1997/1/31
N2 - The optimal separable basis methodology is suggested for the efficient quantum-mechanical calculation of reactive and inelastic scattering amplitudes. The method gives rise to an optimally convergent distorted wave Born expansion of the Green's function. Computationally, this corresponds to an optimized DVR matrix preconditioning scheme. State-to-state and cumulative reactive scattering results are presented for the benchmark collinear H + H2 → H2 + H system. CPU time and memory requirements are drastically reduced in comparison with other methods, and results are obtained for previously prohibitive energy regimes.
AB - The optimal separable basis methodology is suggested for the efficient quantum-mechanical calculation of reactive and inelastic scattering amplitudes. The method gives rise to an optimally convergent distorted wave Born expansion of the Green's function. Computationally, this corresponds to an optimized DVR matrix preconditioning scheme. State-to-state and cumulative reactive scattering results are presented for the benchmark collinear H + H2 → H2 + H system. CPU time and memory requirements are drastically reduced in comparison with other methods, and results are obtained for previously prohibitive energy regimes.
UR - http://www.scopus.com/inward/record.url?scp=0031592390&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(96)01408-X
DO - 10.1016/S0009-2614(96)01408-X
M3 - Article
AN - SCOPUS:0031592390
SN - 0009-2614
VL - 265
SP - 77
EP - 83
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -