A polynomial version of the generator coordinate Dirac-Fock method
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Updated: Aug 22, 2026

Generation and Coherent Control of Pulsed Quantum Frequency Combs
Published on: June 8, 2018
Roberto L A Haiduke1, Luiz G M De Macedo, Rugles C Barbosa
1Departamento de Química e Física Molecular, Instituto de Química de São Carlos da Universidade de São Paulo, CP 780, 13560-970, SP, Brazil.
Abstract:
A polynomial version of the Generator Coordinate Dirac-Fock (p-GCDF) method is introduced and applied to develop Adapted Gaussian Basis Sets (AGBS) for helium- and beryllium-like atomic species (He, Ne +8, Ar +16, Sn +48, Be, Ne +6, Ar +14, and Sn +46) and for Kr and Xe atoms. The Dirac-Fock-Coulomb and Dirac-Fock-Breit energies obtained with these basis sets are in excellent agreement with numerical finite-difference calculations. Moreover, the sizes of the AGBS generated here with the p-GCDF method are significantly smaller than the size of previous relativistic Gaussian basis sets.
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