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Effect of gradient corrections

Table 8-2. Effect of gradient corrections on computed bond lengths for different bonding situations [A]. Table 8-2. Effect of gradient corrections on computed bond lengths for different bonding situations [A].
The inequalities (21) and (25) also explain the effects of gradient corrections upon structural transformations in solids [32] and upon surface energies... [Pg.9]

Density functional studies of transition states have been performed by Fan and Ziegler. Their original study was within the LSDA, but subsequent work 2 included the effects of gradient corrections. Among the reactions studied at the double- plus polarization level were the following ... [Pg.237]

Zupan A, Burke K, Emzerhof M, Perdew JP (1997) Distributions and averages of electron density parameters explaining the effects of gradient corrections. J (Them Phys 106 10184— 10193... [Pg.525]

DFT-Based Pseudopotentials. - The model potentials and shape-consistent pseudopotentials as introduced in the previous two sections can be characterized by a Hartree-Fock/Dirac-Hartree-Fock modelling of core-valence interactions and relativistic effects. Now, Hartree-Fock has never been popular in solid-state theory - the method of choice always was density-functional theory (DFT). With the advent of gradient-corrected exchange-correlation functionals, DFT has found a wide application also in molecular physics and quantum chemistry. The question seems natural, therefore Why not base pseudopotentials on DFT rather than HF theory ... [Pg.250]

Philipsen P H T, te Velde G and Baerends E J 1994 The effect of density-gradient corrections for a molecule-surface potential energy surface. Slab calculations on Cu(100)c(2x2)-C0 Chem. Phys. Lett. 226 583... [Pg.2236]

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Corrected effects

Gradient corrections

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