Published November 15, 2004 | Version v1
Journal article

Coping with the node problem in quantum hydrodynamics: The covering function method

  • 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

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.