ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The bivariational Hartree-Fock scheme for a general many-body operator T is discussed with particular reference to the complex symmetric case: T† = T*. It shown that, even in the case when the complex symmetric operator T is real and hence also self-adjoint, the complex symmetric Hartree-Fock scheme does not reduce to the conventional real form, unless one introduces the constraint that the N-dimensional space spanned by the Hartree-Fock functions φ should be stable under complex conjugation, so that φ* = φα. If one omits this constraint, one gets a complex symmetric formulation of the Hartree-Fock scheme for a real N-electron Hamiltonian having the properties H = H* = H†, in which the effective Hamiltonian Heff (1) may have complex eigenvalues εk. By using the method of complex scaling, it is indicated that these complex eigenvalues - at least for certain systems - may be related to the existence of so-called physical resonance states, and a simple example is given. Full details will be given elsewhere.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560360202
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