A multiplicative cluster expansion for the correlated basis functions theory

Author(s):  
R. Guardiola
2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Yury Lysogorskiy ◽  
Cas van der Oord ◽  
Anton Bochkarev ◽  
Sarath Menon ◽  
Matteo Rinaldi ◽  
...  

AbstractThe atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant C++ code that is suitable for use in large-scale atomistic simulations. We briefly review the atomic cluster expansion and give detailed expressions for energies and forces as well as efficient algorithms for their evaluation. We demonstrate that the atomic cluster expansion as implemented in shifts a previously established Pareto front for machine learning interatomic potentials toward faster and more accurate calculations. Moreover, general purpose parameterizations are presented for copper and silicon and evaluated in detail. We show that the Cu and Si potentials significantly improve on the best available potentials for highly accurate large-scale atomistic simulations.


2005 ◽  
Vol 25 (1_suppl) ◽  
pp. S634-S634 ◽  
Author(s):  
Yun Zhou ◽  
Weiguo Ye ◽  
James R Brasic ◽  
Mohab Alexander ◽  
John Hilton ◽  
...  

2020 ◽  
Vol 2020 (14) ◽  
pp. 294-1-294-8
Author(s):  
Sandamali Devadithya ◽  
David Castañón

Dual-energy imaging has emerged as a superior way to recognize materials in X-ray computed tomography. To estimate material properties such as effective atomic number and density, one often generates images in terms of basis functions. This requires decomposition of the dual-energy sinograms into basis sinograms, and subsequently reconstructing the basis images. However, the presence of metal can distort the reconstructed images. In this paper we investigate how photoelectric and Compton basis functions, and synthesized monochromatic basis (SMB) functions behave in the presence of metal and its effect on estimation of effective atomic number and density. Our results indicate that SMB functions, along with edge-preserving total variation regularization, show promise for improved material estimation in the presence of metal. The results are demonstrated using both simulated data as well as data collected from a dualenergy medical CT scanner.


Author(s):  
Kirill Kazakov

This work is devoted to the formulation and construction of an analytical solution to the problem of contact between a cylindrical viscoelastic aging pipe with an internal thin coating and an insert having a complex shape placed inside the pipe with an interference fit. In practice, the presence of such coatings is required, for example, to protect the main structure from aggressive external or internal environments, for its electrical insulation, etc. The manufacturing process of the inner coating determines its possible heterogeneity (dependence of properties on coordinates). An insert placed inside a pipe can have a complex profile that has a rapidly changing function. Taking these features into account is important when analyzing the stress-strain state of pipes with an internal coating. Using an approach based on the use of special basis functions and the type of solution, a representation for the contact stresses in the pipe in the region of the rigid insert is obtained. This approach makes it possible to distinguish functions that describe the properties of the inner coating and the shape of the outer profile of the insert in the form of separate terms and factors in the expression for the contact stresses in the insert region. Therefore, in order to achieve high accuracy when carrying out calculations, it is sufficient to restrict ourselves to a relatively small number of terms


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