By Stuart A. Rice, Aaron R. Dinner
Advances in Chemical Physics is the single sequence of volumes on hand that explores the leading edge of analysis in chemical physics.
- This is the single sequence of volumes to be had that provides the innovative of analysis in chemical physics.
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Extra resources for Advances in Chemical Physics, Advances in Chemical Physics (Volume 156)
In order to determine quickly whether or not a candidate structure is mechanically stable, one may perform a simulation of such a structure with a much larger system size (∼1000–10,000 particles) than employed in the FBMC method. If the candidate structure deforms into another crystal structure or melts into a fluid phase, the candidate structure is thermodynamically unstable. However, we wish to remark here that only freeenergy calculations can demonstrate conclusively the thermodynamic stability of candidate structures.
As we have seen in the TISE, the periodic boundary conditions are crucial to obtain convergence with a reasonable number of basis functions. It is not obvious how to incorporate periodic boundary conditions into a basis of moving Gaussians; 2. The most successful methods using time-evolving Gaussians use Gaussians with fixed widths. As discussed above in the context of the Coulomb 24 DAVID J. TANNOR ET AL. potential, Gaussians with different aspect ratios for different phase space regions may be much better suited for certain problems and it is not clear how to construct such a basis that evolves in time; 3.
Dumbbells B. Snowman-shaped Particles C. Asymmetric Dumbbell Particles D. Spherocylinders E. Ellipsoids F. Cut-spheres G. Oblate Spherocylinders H. Cubes I. Superballs J. Bowl-shaped Particles VII. Entropy Strikes Back Once More Acknowledgments References Advances in Chemical Physics, Volume 156, First Edition. Edited by Stuart A. Rice and Aaron R. Dinner. © 2015 John Wiley & Sons, Inc. Published 2015 by John Wiley & Sons, Inc. 35 36 MARJOLEIN DIJKSTRA I. INTRODUCTION Colloidal suspensions consist of solid-like particles of sizes ranging from nanometers to micrometers, which are dispersed in a fluid medium.