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Dirac equation in relativistic density functional theory and mapped Fourier grid method

    https://doi.org/10.1142/S0217984923500872Cited by:0 (Source: Crossref)

    For studying the electronic structure of solids consisting of heavy atoms, the Dirac–Kohn–Sham equation is considered in the presence of the Mathieu potential. The two-component spinors and the potential function are expanded in terms of spherical harmonics. Also, a numerical approach is presented to study the Dirac–Kohn–Sham equation in the presence of the noncentral Mathieu potential. Then, the energy eigenvalues and eigenvectors are obtained in the case of spherically expanded potential in the Brillouin zoon by using the mapped Fourier grid method.