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Orbital-free effective embedding potential at nuclear cusp
[article]
2008
arXiv
pre-print
A new approach to approximate the kinetic-energy-functional dependent component (v_t[ρ_A,ρ_B](r⃗)) of the effective potential in one-electron 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 v_t at ρ_A⟶ 0 and ∫ρ_B dr⃗=2 is enforced. The significance of this limit is analysed formally and numerically for model systems including a numerically solvable model and real cases where
arXiv:0804.0602v1
fatcat:3t5rfjso2rbcdnsbxuaxkf2tya