Spectral density calculation by using the Chebyshev expansion |
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Authors: | Ikegami Tsutomu Iwata Suehiro |
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Institution: | Department of Chemistry, University of Puerto Rico, San Juan 00931-3346, USA. ikegami@adam.uprr.pr |
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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. |
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Keywords: | spectral density Chebyshev expansion wavepacket spectral transformation function predissociation |
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