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DTSTAMP:20210916T132454Z
LOCATION:Michel Mayor
DTSTART;TZID=Europe/Stockholm:20210709T143000
DTEND;TZID=Europe/Stockholm:20210709T150000
UID:submissions.pasc-conference.org_PASC21_sess110_msa280@linklings.com
SUMMARY:Common Workflows for Computing Material Properties using Different
  Quantum Engines
DESCRIPTION:Minisymposium\n\nCommon Workflows for Computing Material Prope
 rties using Different Quantum Engines\n\nBosoni\n\nThe prediction of mater
 ial properties through electronic-structure simulations based on density-f
 unctional theory (DFT) has become routinely common, thanks, in part, to th
 e increase in the number and robustness of available simulation packages. 
 This plurality of codes provides a great opportunity for cross-verificatio
 n of methods and results, but the full potential of this process is limite
 d by the fact that the correct usage of DFT-based codes requires expert kn
 owledge of the code itself. The variety of methods, algorithms, input spec
 ifications and output conventions poses a challenge for any researcher in 
 the task of mastering and efficiently use several codes. We demonstrate ho
 w developing common interfaces for workflows, that automatically compute m
 aterial properties, can approach this challenge, greatly simplifying acces
 sibility to simulations for non-experts of the code and enhancing interope
 rability and cross-verification. We introduce design rules for code-agnost
 ic workflow interfaces to compute well-defined material properties, which 
 we implement for eleven different quantum engines . Each implementation en
 codes carefully selected simulation parameters and workflow logic, making 
 the implementer’s expertise of the quantum engine directly available
  to non-experts. Full provenance and reproducibility of the workflows is g
 uaranteed through the use of the AiiDA infrastructure. The collaborative w
 ork is open-source (https://github.com/aiidateam/aiida-common-workflows) a
 nd the workflows come pre-installed with the Quantum Mobile virtual machin
 e, making their use straightforward.\n\nDomain: Chemistry and Materials, P
 hysics, Engineering
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