DBSR_HF: a B-spline Dirac-Hartree-Fock program. A B-spline version of a general Dirac-Hartree-Fock program is described. The usual differential equations are replaced by a set of generalized eigenvalue problems of the form (H a -ε a B)P a =0, where H a and B are the Hamiltonian and overlap matrices, respectively, and P a is the two-component relativistic orbit in the B-spline basis. A default universal grid allows for flexible adjustment to different nuclear models. When two orthogonal orbitals are both varied, the energy must also be stationary with respect to orthonormal transformations. At such a stationary point the off-diagonal Lagrange multipliers may be eliminated through projection operators. The self-consistent field procedure exhibits excellent convergence. Several atomic states can be considered simultaneously, including some configuration-interaction calculations. The program provides several options for the treatment of Breit interaction and QED corrections. The information about atoms up to Z=104 is stored by the program. Along with a simple interface through command-line arguments, this information allows the user to run the program with minimal initial preparations.
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References in zbMATH (referenced in 1 article , 1 standard article )
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