Negative imaginary potentials in time-dependent quantum molecular scattering

Mahapatra, Susanta ; Sathyamurthy, Narayanasami (1997) Negative imaginary potentials in time-dependent quantum molecular scattering Journal of the Chemical Society, Faraday Transactions, 93 (5). pp. 773-779. ISSN 0956-5000

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Official URL: http://pubs.rsc.org/en/content/articlelanding/1997...

Related URL: http://dx.doi.org/10.1039/A605778K

Abstract

Reflection or wrap around of the wavefunction from the grid edges is often avoided in time-dependent quantum mechanical calculations by using a negative imaginary potential (NIP) near the grid edges. The stability of the various (second-order differencing, split operator, Chebyshev polynomial and short iterative Lanczos) schemes used, in conjunction with the NIP, for time evolution is discussed using collinear (He, H2+) collisions as a test case. It is shown that the difficulties encountered in obtaining converged reaction probability [PR(E)] values at high energies for the system when NIPs are used, are avoided by using a properly chosen damping function externally.

Item Type:Article
Source:Copyright of this article belongs to Royal Society of Chemistry.
ID Code:43943
Deposited On:17 Jun 2011 13:57
Last Modified:18 May 2016 00:45

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