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Spectral density calculation by using the Chebyshev expansion

✍ Scribed by Tsutomu Ikegami; Suehiro Iwata

Publisher
John Wiley and Sons
Year
2001
Tongue
English
Weight
169 KB
Volume
23
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

A method to calculate the spectral density of any state vectors with respect to a set of eigenstates of a Hamiltonian is presented. A spectral density operator, whose expectation value on the state vector gives the spectral density, is evaluated indirectly by using the Chebyshev expansion method. A spectral transformation function is introduced to improve resolution at the low energy region, at the expense of the one at the higher region. The predissociation spectrum of CO^+^ is calculated to demonstrate the method. Β© 2002 Wiley Periodicals, Inc. J Comput Chem 23: 310–318, 2002

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