Coping with the node problem in quantum hydrodynamics: The covering function method
Creators
- 1. Institute for Theoretical Chemistry and Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, Texas 78712-1167 (United States)
Description
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
Additional details
Identifiers
- DOI
- 10.1063/1.1801211;
Publishing Information
- Journal Title
- Journal of Chemical Physics
- Journal Volume
- 121
- Journal Issue
- 19
- Journal Page Range
- p. 9230-9238
- ISSN
- 0021-9606
- CODEN
- JCPSA6
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 36096828
- Subject category
- S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
- Descriptors DEI
- BOUND STATE; HYDRODYNAMICS; QUANTUM MECHANICS; SCATTERING; SCHROEDINGER EQUATION; WAVE FUNCTIONS; WAVE PACKETS; WAVE PROPAGATION
- Descriptors DEC
- DIFFERENTIAL EQUATIONS; EQUATIONS; FLUID MECHANICS; FUNCTIONS; MECHANICS; PARTIAL DIFFERENTIAL EQUATIONS; WAVE EQUATIONS
Optional Information
- Notes
- (c) 2004 American Institute of Physics.