Biomedical subjects

Luiz G M De Macedo

Publications and source records attributed to Luiz G M De Macedo.

2 recordsLinked to original sources

PubMed2005

An accurate relativistic universal Gaussian basis set for hydrogen through Nobelium without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models.

An accurate relativistic universal Gaussian basis set (RUGBS) from H through No without variational prolapse has been developed by employing the Generator Coordinate Dirac-Fock (GCDF) method. The behavior of our RUGBS was tested with two nuclear models: (1) the finite nucleus of uniform proton-charge distribution, and (2) the finite nucleus with a Gaussian proton-charge distribution. The largest error between our Dirac-Fock-Coulomb total energy values and those calculated numerically is 8.8 mHartree for the No atom.

Journal Article↗

PubMed2004

A polynomial version of the generator coordinate Dirac-Fock method.

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.

Journal Article↗