Orbital-free effective embedding potential at nuclear cusp
نویسندگان
چکیده
A new approach to approximate the kinetic-energy-functional dependent component (vt[ρA, ρB ](~r)) of the effective potential in oneelectron equations for orbitals embedded in a frozen density environment (Eqs. 20-21 in [Wesolowski and Warshel, J. Phys. Chem. 97, (1993) 8050]) is proposed. The exact limit for vt at ρA −→ 0 and
منابع مشابه
Orbital-free effective embedding potential at nuclear cusps.
A strategy to construct approximants to the kinetic-energy-functional dependent component (v(t)[rho(A),rho(B)](r)) of the effective potential in one-electron equations for orbitals embedded in a frozen-density environment [Eqs. (20) and (21) in Wesolowski and Warshel, J. Phys. Chem. 97, (1993) 8050] is proposed. In order to improve the local behavior of the orbital-free effective embedding pote...
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