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Self consistent field properties, crystal

This implementation requires simple modifications in the property part of the CRYSTAL program [23]. A Lowdin population analysis is introduced for self-consistent DM and the bond-order sums are calculated for atoms of the crystal. The lattice summation in (6.76) is made over the same part of the lattice that has been used in the integrals calculation for the self-consistent procedure (the lattice summation field is defined by the most severe tolerance used in the two-electron exchange integrals calculation). ... [Pg.223]

Chapters 1 and 2 introduce the main phases and basic properties of liquid crystals and other anisotropic fluids, such as soaps, foams, mono-layers, fluid membranes and fibers. These chapters do not include difficult mafliematical formulas and are probably suitable for imdergraduates or for other professionals, such as K-12 teachers. Chapter 3 describes the nature of phase transitions based on the phenomenological Landau-de Gennes theories, and on the self-consistent mean-field theories that use concepts in statistical physics. [Pg.346]


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