Reshaping New Spain: Government and Private Interests in the Colonial Bureaucracy, 1531-1550. By Ethelia Ruiz Medrano. Boulder: University Press of Colorado, 2006. Pp. x, 320. Maps. Tables. Appendix. Glossary. Notes. Bibliography. Index. $65.00 cloth.

Baskes, Jeremy

doi:10.1353/tam.2007.0000

Cited by 1 publication

(1 citation statement)

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“…This facilitates the incorporation of user-defined IPs into existing codes because the task reduces to providing a table of numbers in a standard format. Initially, due to memory limitations, the number of data points n supported by these codes was limited (for example, in the original embedded atom method (EAM) potential, n was less than 10 [7]), but currently storing 10 000 data points per function is typical. For IPs based on an analytic form, the use of a large number of stored points provides a very smooth and accurate representation of the energy function.…”

Section: Introductionmentioning

confidence: 99%

Interpolation effects in tabulated interatomic potentials

Wen

Whalen

Elliott

et al. 2015

Modelling Simul. Mater. Sci. Eng.

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Empirical interatomic potentials are widely used in atomistic simulations due to their ability to compute the total energy and interatomic forces quickly relative to more accurate quantum calculations. The functional forms in these potentials are sometimes stored in a tabulated format, as a collection of data points (argument-value pairs), and a suitable interpolation (often spline-based) is used to obtain the function value at an arbitrary point. We explore the effect of these interpolations on the potential predictions by calculating the quasi-harmonic thermal expansion and finite-temperature elastic constant of a one-dimensional chain compared with molecular dynamics simulations. Our results show that some predictions are affected by the choice of interpolation regardless of the number of tabulated data points. Our results clearly indicate that the interpolation must be considered part of the potential definition, especially for lattice dynamics properties that depend on higher-order derivatives of the potential. This is facilitated by the Knowledgebase of Interatomic Models (KIM) project, in which both the tabulated data ('parameterized model') and the code that interpolates them to compute energy and forces ('model driver') are stored and given unique citeable identifiers. We have developed cubic and quintic spline model drivers for pair functional type models (EAM, FS, EMT) and uploaded them to the OpenKIM repository (https://openkim.org).

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Section: Introductionmentioning

confidence: 99%