Ab initio elasticity workflow in the VLab science gateway

Pedro R.C. Da Silveira; Lahiru Gunathilake; Alexander Holiday; Dave A. Yuen; M. Núñez Valdez; Renata M. Wentzcovitch

doi:10.1145/2484762.2484823

Ab initio elasticity workflow in the VLab science gateway

Pedro R.C. Da Silveira, Lahiru Gunathilake, Alexander Holiday, Dave A. Yuen, M. Núñez Valdez, Renata M. Wentzcovitch

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

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.

Original language	English (US)
Title of host publication	Proceedings of the XSEDE 2013 Conference
Subtitle of host publication	Gateway to Discovery
DOIs	https://doi.org/10.1145/2484762.2484823
State	Published - Aug 26 2013
Event	Conference on Extreme Science and Engineering Discovery Environment, XSEDE 2013 - San Diego, CA, United States Duration: Jul 22 2013 → Jul 25 2013

Publication series

Name	ACM International Conference Proceeding Series

Other

Other	Conference on Extreme Science and Engineering Discovery Environment, XSEDE 2013
Country	United States
City	San Diego, CA
Period	7/22/13 → 7/25/13

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Keywords

Ab initio
Crystal
Crystalline
Elastic coefficients
Elasticity
First principles calculations
Science gateway
Symmetry
Task distribution
XSEDE

Cite this

Da Silveira, P. R. C., Gunathilake, L., Holiday, A., Yuen, D. A., Valdez, M. N., & Wentzcovitch, R. M. (2013). Ab initio elasticity workflow in the VLab science gateway. In Proceedings of the XSEDE 2013 Conference: Gateway to Discovery [42] (ACM International Conference Proceeding Series). https://doi.org/10.1145/2484762.2484823

Ab initio elasticity workflow in the VLab science gateway. / Da Silveira, Pedro R.C.; Gunathilake, Lahiru; Holiday, Alexander; Yuen, Dave A.; Valdez, M. Núñez; Wentzcovitch, Renata M.

Proceedings of the XSEDE 2013 Conference: Gateway to Discovery. 2013. 42 (ACM International Conference Proceeding Series).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Da Silveira, PRC, Gunathilake, L, Holiday, A, Yuen, DA, Valdez, MN & Wentzcovitch, RM 2013, Ab initio elasticity workflow in the VLab science gateway. in Proceedings of the XSEDE 2013 Conference: Gateway to Discovery., 42, ACM International Conference Proceeding Series, Conference on Extreme Science and Engineering Discovery Environment, XSEDE 2013, San Diego, CA, United States, 7/22/13. https://doi.org/10.1145/2484762.2484823

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Access

10.1145/2484762.2484823