By Stuart A. Rice
ISBN-10: 0470547863
ISBN-13: 9780470547861
ISBN-10: 0470564318
ISBN-13: 9780470564318
This sequence offers the chemical physics box with a discussion board for severe, authoritative reviews of advances in each sector of the self-discipline.
subject matters integrated during this quantity contain contemporary advancements in classical density sensible concept, nonadiabatic chemical dynamics in intermediate and extreme laser fields, and bilayers and their simulation.Content:
Chapter 1 contemporary advancements in Classical Density useful thought (pages 1–92): James F. Lutsko
Chapter 2 Nonadiabatic Chemical Dynamics in Intermediate and extreme 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
Example text
The goal was to try to construct a density functional having the property that it reproduces the DCF of the liquid in the uniform limit, d2 bF ðWDAÞ ½r rðrÞ ! r drðr1 Þdrðr2 Þ c2 ðr12 ; rÞ ¼ À lim ð79Þ The Modified Weighted Density Approximation of Denton and Ashcroft is a simplified form of the same idea [41]. It is derived by introducing an effective liquid ansatz, 1 Fex ½r ¼ cex ð rMWDA ½rÞ ð80Þ rV and writing the MWDA density as a weighted average, Z 1 wðr12 ; rMWDA ½rÞrðr1 Þrðr2 Þdr1 dr2 rMWDA ½r ¼ rV ð81Þ JAMES F.
For other DFTs that require the liquid-state DCF at all densities, such as RY, ELA, and WDA, this would be inconsistent and one must either suffice with Percus–Yevick or make use of the more accurate, but more complex, parameterization of Hendersen and Grundke [44] or the semi-phenomenological approximation of Baus and Colot [45]. The results of several calculations for liquid-FCC solid hard-sphere coexistence are shown in Table I. Rather than the value of the Gaussian parameter, the more physical Lindemann parameter L, defined as mean-squared displacement divided by the lattice constant, is reported.
Note that we often speak of solids in the absence of fields and these are not translationally invariant; however, there must actually be a field that serves to fix the position and orientation of the crystal lattice: Averaging over all translations and rotations of the lattice would give a uniform density. ) Rather than having no field at all, we will assume the system is in a container, which means that the field is zero in the interior region and infinite outside this region. Again, we assume that the interior can be made so large that the surface effects of the container are negligible.
Advances in Chemical Physics, Volume 144 by Stuart A. Rice
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