By Stuart A. Rice
This sequence presents the chemical physics box with a discussion board for serious, authoritative reviews of advances in each zone of the self-discipline.
subject matters incorporated during this quantity contain contemporary advancements in classical density sensible concept, nonadiabatic chemical dynamics in intermediate and severe laser fields, and bilayers and their simulation.Content:
Chapter 1 fresh advancements in Classical Density sensible idea (pages 1–92): James F. Lutsko
Chapter 2 Nonadiabatic Chemical Dynamics in Intermediate and severe Laser Fields (pages 93–156): Kazuo Takatsuka and Takehiro Yonehara
Chapter three Liquid Bilayer and its Simulation (pages 157–219): J. Stecki
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Additional info for Advances in Chemical Physics, Volume 144
From the equivalence of fields and densities, there will be some field that generates the density profile r0 ðrÞ at the given chemical potential. Calling this field fðr1 ; ½r0 Þ, the 13 RECENT DEVELOPMENTS IN CLASSICAL DENSITY FUNCTIONAL THEORY Euler–Lagrange equation can be used, giving Z dr1 ½bm À ln r0 ðr1 Þ À bfðr1 ; ½r0 Þðr1 ðr1 ÞÀr0 ðr1 ÞÞ bFex ½r1 ¼ bFex ½r0 þ Z Z 1 Z l @r 0 ðr1 Þ @rl0 ðr2 Þ 0 dr1 dr2 c2 ðr1 ; r2 ; ½rl0 Þ l 0 dl dl À @l @l0 0 0 ð43Þ Specializing to the case that the reference state is a liquid, r0 ðrÞ ¼ r0 , the field bfðr1 ; ½r0 Þ will be a constant such that m À fðr1 ; ½r0 Þ will be chemical potential that generates r0 which, though an abuse of notation, we will denote as mð r0 Þ.
Whenever necessary, it is assumed in DFT that this function as well as other properties of the uniform liquid such as its two-body DCF, c2 ðr1 ; r2 ; ½ rÞ ¼ c2 ðr12 ; rÞ, the pair distribution function, and so on, are known or knowable from liquid-state theory (thermodynamic perturbation theory or integral equation theories, see, for example, Ref. 21). ” However, a moment’s thought shows that this is too simple. For example, in the case of a planar liquid–vapor interface, the grand potential of the liquid and vapor are the same (by definition of coexistence).
In the simple truncated perturbation theory, one effectively replaces the DCF of the inhomogeneous system by that of a fluid at some specified density. For bulk properties, this might suffice, even for the bulk solid, but it obviously runs into conceptual difficulties when applied to more complex systems. For example, what single value of the reference density should be chosen to approximate correlations in a liquid–vapor interface or vapor–solid interface? For a liquid–vapor system, far from the interface one knows what the DCF should be (since the DCF in the bulk is required as input for most of the DFTs discussed here).