非局所運動エネルギー汎関数を用いたH₂分子のOF-DFT SCF計算：エネルギー座標上の定義

A nonlocal kinetic energy density functional in the orbital-free density functional theory (OF-DFT) is utilized to perform the SCF calculations for an H₂ molecule. The functional is formulated within the framework of the novel DFT [Takahashi, J. Phys. B: At., Mol. Opt. Phys., 2018, 51, 055102] that uses the electron distribution n^e(ε) on the energy coordinate ε as a fundamental variable of DFT. The response function χe0 in the integral kernel of the nonlocal functional is also represented on the coordinate ε. As a notable feature in our approach, χe0 of the whole molecule is given by the composite of the response functions of the isolated fragments constituting the molecule. The electron density and the potential energy curve of the H₂ molecule are computed by the OF-DFT SCF calculations, showing reasonable agreements with those obtained by the Kohn-Sham DFT calculations.