A rotationally invariant procedure for density functional calculations
نویسنده
چکیده
A simple method which is rigorously invariant under molecular rotations is presented for evaluation of the density functional exchange-correlation energy by numerical quadrature. The corresponding expressions for the first and second derivatives of the energy with respect to nuclear displacement are presented. In particular, such a scheme is necessary to remove the difficulties previously encountered in calculating Kahn-Sham harmonic vibrational frequencies for low-lying modes.
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