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• W2030892339 abstract "A formalism is presented for the calculation of relativistic corrections to molecular electronic energies and properties. After a discussion of the Dirac and Breit equations and their first-order Foldy-Wouthuysen [Phys. Rev. 78, 29 (1950)] transformation, we construct a second-quantization electronic Hamiltonian, valid for all values of the fine-structure constant α. The resulting α-dependent Hamiltonian is then used to set up a perturbation theory in orders of α2, using the general framework of time-independent response theory, in the same manner as for geometrical and magnetic perturbations. Explicit expressions are given to second order in α2 for the Hartree-Fock model. However, since all relativistic considerations are contained in the α-dependent Hamiltonian operator rather than in the wave function, the same approach may be used for other wave-function models, following the general procedure of response theory. In particular, by constructing a variational Lagrangian using the α-dependent electronic Hamiltonian, relativistic corrections can be calculated for nonvariational methods as well." @default.
• W2030892339 created "2016-06-24" @default.
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• W2030892339 date "2006-07-13" @default.
• W2030892339 modified "2023-10-18" @default.
• W2030892339 title "A second-quantization framework for the unified treatment of relativistic and nonrelativistic molecular perturbations by response theory" @default.
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• W2030892339 doi "https://doi.org/10.1063/1.2198527" @default.
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