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• W2008296060 abstract "We have developed a new method for solving quantum dynamical scattering problems, using the time-independent Schrödinger equation (TISE), based on a novel method to generalize a “one-way” quantum mechanical wave equation, impose correct boundary conditions, and eliminate exponentially growing closed channel solutions. The approach is readily parallelized to achieve approximate N2 scaling, where N is the number of coupled equations. The full two-way nature of the TISE is included while propagating the wave function in the scattering variable and the full S-matrix is obtained. The new algorithm is based on a “Modified Cayley” operator splitting approach, generalizing earlier work where the method was applied to the time-dependent Schrödinger equation. All scattering variable propagation approaches to solving the TISE involve solving a Helmholtz-type equation, and for more than one degree of freedom, these are notoriously ill-behaved, due to the unavoidable presence of exponentially growing contributions to the numerical solution. Traditionally, the method used to eliminate exponential growth has posed a major obstacle to the full parallelization of such propagation algorithms. We stabilize by using the Feshbach projection operator technique to remove all the nonphysical exponentially growing closed channels, while retaining all of the propagating open channel components, as well as exponentially decaying closed channel components." @default.
• W2008296060 created "2016-06-24" @default.
• W2008296060 creator A5022059908 @default.
• W2008296060 creator A5077638289 @default.
• W2008296060 date "2011-03-22" @default.
• W2008296060 modified "2023-09-27" @default.
• W2008296060 title "Quantum mechanical generalized phase-shift approach to atom-surface scattering: A Feshbach projection approach to dealing with closed channel effects" @default.
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• W2008296060 doi "https://doi.org/10.1063/1.3565426" @default.
• W2008296060 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21456641" @default.
• W2008296060 hasPublicationYear "2011" @default.
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