Long-range interactions, computation

Esselink, K. A comparison of algorithms for long-range interactions. Comput. Phys. Comm. 87 (1995) 375-395. 

Keywords Criticality, ionic fluids, long-range interactions, computer simulations... 

Tasaki, K., McDonald, S., Brady, J.W. Observations concerning the treatment of long range interactions in molecular dynamics simulations. J. Comput. Chem. 14 (1993) 278-284. 

This hierarchical extrapolation procedure can save a significant amount of computer time as it avoids a large fraction of the most time consuming step, namely the exact evaluation of long range interactions. Here, computational... 

One of the most expensive parts of a MD or MC simulations is the computation of long range interactions. Since the CPU time required for the... 

The performance of VASP for alloys and compounds has been illustrated at three examples The calculation of the properties of cobalt dislicide demonstrates that even for a transition-metal compound perfect agreement with all-electron calculations may be achieved at much lower computational effort, and that elastic and dynamic properties may be predicted accurately even for metallic systems with rather long-range interactions. Applications to surface-problems have been described at the example of the. 3C-SiC(100) surface. Surface physics and catalysis will be a. particularly important field for the application of VASP, recent work extends to processes as complex as the adsorption of thiopene molecules on the surface of transition-metal sulfides[55]. Finally, the efficiciency of VASP for studying complex melts has been illustrate for crystalline and molten Zintl-phases of alkali-group V alloys. 

Arnold, A. and Holm, C. Efficient Methods to Compute Long-Range Interactions for Soft Matter Systems. Vol. 185, pp. 59-109. 

An exact determination of the relative values of P for the BPTI and villin simulations is not possible, because some algorithmic developments reduce computational costs (particularly methods that allow one to increase the size of the time step and to efficiently treat long-range interactions), while others increase the costs (e.g., more detailed force fields and appropriate boundary conditions). But we can place reasonable bounds on the historical growth rate of P by using r=l and r=2 as lower and upper limits on the costs of calculating interatomic interactions. 

Angular scattering functions, PIijI, are computed for subchains located in the middle and at the end of a PE chain. The RIS model developed by Flory et at, (S 004 - S 006) is used for the unperturbed chain. Chain expansion is introduced using a matrix treatment which satisfactorily reproduces several configuration-dependent properties of macromolecules perturbed by long-range interactions. 

Lopatina and Selinger recently presented a theory for the statistical mechanics of ferroelectric nanoparticles in liquid crystals, which explicitly shows that the presence of such nanoparticles not only increases the sensitivity to applied electric fields in the isotropic liquid phase (maybe also a possible explanation for lower values for in the nematic phase) but also 7 N/Iso [327]. Another computational study also supported many of the experimentally observed effects. Using molecular dynamics simulations, Pereira et al. concluded that interactions between permanent dipoles of the ferroelectric nanoparticles and liquid crystals are not sufficient to produce the experimentally found shift in 7 N/ so and that additional long-range interactions between field-induced dipoles of nematic liquid crystal molecules are required for such stabilization of the nematic phase [328]. 

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