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 proceedingConference 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 languageEnglish (US)
Title of host publicationProceedings of the XSEDE 2013 Conference
Subtitle of host publicationGateway to Discovery
DOIs
StatePublished - Aug 26 2013
EventConference on Extreme Science and Engineering Discovery Environment, XSEDE 2013 - San Diego, CA, United States
Duration: Jul 22 2013Jul 25 2013

Publication series

NameACM International Conference Proceeding Series

Other

OtherConference on Extreme Science and Engineering Discovery Environment, XSEDE 2013
CountryUnited States
CitySan Diego, CA
Period7/22/137/25/13

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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