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Hermiticity of the Hamiltonian matrix in a discrete variable representation (1997)

Tuvi, Inbal ; Band, Y. B.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 107 (1997), S. 9079-9084

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: Application of a discrete variable representation (DVR) to Hamiltonians derived in a nonadiabatic basis or Hamiltonians obtained by making a nonlinear dependent-coordinate transformation, leads to a Hamiltonian matrix which (a) cannot be evaluated without explicitly performing summations, or (b) is not Hermitian. We develop a prescription to avoid these difficulties. Specific examples involving Fourier grid Hamiltonian DVRs are presented. © 1997 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.475198

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