@inproceedings{d9dd77aed36e4255bfe69a05582477b1,
title = "Ab initio elasticity workflow in the VLab science gateway",
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.",
keywords = "Ab initio, Crystal, Crystalline, Elastic coefficients, Elasticity, First principles calculations, Science gateway, Symmetry, Task distribution, XSEDE",
author = "{Da Silveira}, {Pedro R.C.} and Lahiru Gunathilake and Alexander Holiday and Yuen, {Dave A.} and Valdez, {M. N{\'u}{\~n}ez} and Wentzcovitch, {Renata M.}",
year = "2013",
doi = "10.1145/2484762.2484823",
language = "English (US)",
isbn = "9781450321709",
series = "ACM International Conference Proceeding Series",
booktitle = "Proceedings of the XSEDE 2013 Conference",
note = "Conference on Extreme Science and Engineering Discovery Environment, XSEDE 2013 ; Conference date: 22-07-2013 Through 25-07-2013",
}