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Linearized orbital-free embedding potential in self-consistent calculations
2009
International Journal of Quantum Chemistry
Conventionally, solving one-electron equations for embedded orbitals [Eqs. (20) and (21) in Wesolowski and Warshel, J Phys Chem, 1993, 97, 8050] proceeds by a self-consistent procedure in which the whole effective potential, including its embedding component, is updated in each iteration. We propose an alternative scheme (splitSCF), which uses the linearized embedding potential in the inner iterative loop and the outer-loop is used to account for its deviations from linearity. The convergence
doi:10.1002/qua.22011
fatcat:u23xcicjbjflvbdiktmzcwpxhe