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Ab initio elasticity workflow in the VLab science gateway

Urheber*innen

Silveira,  Pedro R. C. Da
External Organizations;

Gunathilake,  Lahiru
External Organizations;

Holiday,  Alexander
External Organizations;

Yuen,  Dave A.
External Organizations;

/persons/resource/mari_nv

Núñez-Valdez,  M.
0 Pre-GFZ, Departments, GFZ Publication Database, Deutsches GeoForschungsZentrum;

Wentzcovitch,  Renata M.
External Organizations;

Externe Ressourcen
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Volltexte (frei zugänglich)
Es sind keine frei zugänglichen Volltexte in GFZpublic verfügbar
Ergänzendes Material (frei zugänglich)
Es sind keine frei zugänglichen Ergänzenden Materialien verfügbar
Zitation

Silveira, P. R. C. D., Gunathilake, L., Holiday, A., Yuen, D. A., Núñez-Valdez, M., Wentzcovitch, R. M. (2013): Ab initio elasticity workflow in the VLab science gateway - Proceeding XSEDE '13 Proceedings of the Conference on Extreme Science and Engineering Discovery Environment: Gateway to Discovery, XSEDE13: Gateway to Discovery (San Diego 2013), 42.
https://doi.org/10.1145/2484762.2484823


Zitierlink: https://gfzpublic.gfz-potsdam.de/pubman/item/item_2949932
Zusammenfassung
This paper describes a scientific workflow for ab initio calculations of elastic coefficients (Cij) of crystalline materials implemented in the VLab Cyberinfrastructure [da Silveira et al., 2008]. This workflow has recently been upgraded to treat crystals of all symmetries and integrated in the XSEDE. First we review the underlying Cij calculations and list explicitly different requirements for each Bravais lattice. We also describe the workflow management and its general method for handling actions. We illustrate the Cij application with a calculation of diamond's elastic coefficients at high pressures. We conclude with an outlook of future implementation plans.