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- W2059892801 abstract "A new method for the self-consistent treatment of Madelung potentials within the usual Hartree-Fock-Roothaan scheme for periodic systems is presented. The new approach is based on Mulliken's population analysis and Ewald's rapid-convergence technique for the evaluation of lattice sums. The method is applied to two- and three-dimensional crystals of intermediate ionicity. It is found that, while energy-related quantities are less affected, wavefunction-related observables depend strongly on the proper consideration of Madelung effects. Depending on the respective system, the Madelung potentials act to enhance or lower ionicity. The higher the crystal dimensionality, the more important are the Madelung corrections." @default.
- W2059892801 created "2016-06-24" @default.
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- W2059892801 date "1991-04-22" @default.
- W2059892801 modified "2023-09-29" @default.
- W2059892801 title "A new self-consistent approach for the inclusion of Madelung corrections into the Hartree-Fock-Roothaan method for solids: application to two- and three-dimensional crystals of intermediate ionicity" @default.
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- W2059892801 doi "https://doi.org/10.1088/0953-8984/3/16/003" @default.
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