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Algebraic modifications to second quantization for non-Hermitian complex scaled Hamiltonians with application to a quadratically convergent multiconfigurational self-consistent field method

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Title Algebraic modifications to second quantization for non-Hermitian complex scaled Hamiltonians with application to a quadratically convergent multiconfigurational self-consistent field method
 
Creator YEAGER, DL
MISHRA, MK
 
Subject dilated electron propagator
temporary anion states
theory wave-function
ionization-potentials
perturbation-theory
resonance energies
coordinate method
auger resonances
initial-state
open-shell
second quantization
resonances
complex scaling
mcscf
non-hermitian hamiltonians
 
Description The algebraic structure for creation and annihilation operators defined on orthogonal orbitals is generalized to permit easy development of bound-state techniques involving the use of non-Hermitian Hamiltonians arising from the use of complex-scaling or complex-absorbing potentials in the treatment of electron scattering resonances. These extensions are made possible by an orthogonal transformation of complex biorthogonal orbitals and states as opposed to the customary unitary transformation of real orthogonal orbitals and states and preserve all other formal and numerical simplicities of existing bound-state methods. The ease of application is demonstrated by deriving the modified equations for implementation of a quadratically convergent multiconfigurational self-consistent field (MCSCF) method for complex-scaled Hamiltonians but the generalizations are equally applicable for the extension of other techniques such as single and multireference coupled cluster (CC) and many-body perturbation theory (MBPT) methods for their use in the treatment of resonances. This extends the domain of applicability of MCSCF, CC, MBPT, and methods based on MCSCF states to an accurate treatment of resonances while still using L-2 real basis sets. Modification of all other bound-state methods and codes should be similarly straightforward. (c) 2005 .
 
Publisher JOHN WILEY & SONS INC
 
Date 2011-08-04T10:13:37Z
2011-12-26T12:54:40Z
2011-12-27T05:42:50Z
2011-08-04T10:13:37Z
2011-12-26T12:54:40Z
2011-12-27T05:42:50Z
2005
 
Type Article
 
Identifier INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 104(6), 871-879
0020-7608
http://dx.doi.org/10.1002/qua.20612
http://dspace.library.iitb.ac.in/xmlui/handle/10054/9326
http://hdl.handle.net/10054/9326
 
Language en