Coping with the node problem in quantum hydrodynamics: the covering function method.
A conceptually simple approach, the covering function method (CFM), is developed to cope with the node problem in the hydrodynamic formulation of quantum mechanics. As nodes begin to form in a scattering wave packet (detected by a monitor function), a nodeless covering wave function is added to it yielding a total function that is also nodeless. Both local and global choices for the covering function are described. The total and covering functions are then propagated separately in the hydrodynamic picture. At a later time, the actual wave function is recovered from the two propagated functions. The results obtained for Eckart barrier scattering in one dimension are in excellent agreement with exact results, even for very long propagation times t=1.2 ps. The capability of the CFM is also demonstrated for multidimensional propagation of a vibrationally excited wave packet.
Babyuk
Dmytro
D
Institute for Theoretical Chemistry and Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, Texas 78712-1167, USA.
Wyatt
Robert E
RE
D001703:Biophysics / Q000379:methods; D002627:Chemistry, Physical / Q000379:methods*; D015233:Models, Statistical; D008962:Models, Theoretical; D016011:Normal Distribution; D009991:Oscillometry; D011789:Quantum Theory; D014867:Water / Q000737:chemistry*
D014867:Water