Automated Interactive Infrastructure and Database for Computational Science

If you use AiiDA please cite:
AiiDA 1.x
Main paper: S.P. Huber et al., Scientific Data 7, 300 (2020)
AiiDA engine: M. Uhrin et al., Comp. Mat. Sci. 187 (2021)

AiiDA 0.x
First paper, ADES model: G. Pizzi et al. Comp. Mat. Sci. 111, 218-230 (2016) (open access version)


New positions in the THEOS group, EPFL

👤 🕔 May 18, 2021 Comments Off on New positions in the THEOS group, EPFL

There are three new openings at EPFL in the group of Prof. Marzari for a data architect/software scientist and two post-doctoral/PhD on first-principles operando spectroscopies. These positions are renewable yearly up to 4 years.

Outstanding candidates are sought with strong programming abilities, preferably with a background in physics/chemistry/materials or engineering/computer science. Candidates should be comfortable with project management and a diverse collaboration environment with teams across Europe.
The position will contribute to the development of the data and simulation infrastructure of BIG-MAP, and to the capabilities for automated simulations and data analytics. Core objectives will be automated data archiving (through the Materials Cloud ARCHIVE) and integration and dissemination of these data capabilities with simulation capabilities (through AiiDAlab, deployed on local workstations/Materials Cloud WORK/Kubernetes clusters/European Open Science Cloud/and commercial providers such as AWS or Azure). The position will be embedded in the AiiDA and Materials Cloud teams.

Outstanding and driven candidates are sought with a background in the physical or engineering sciences (physics, chemistry, materials, …), with passion and commitment to the field, and with a commensurate academic record. Expertise in the development and application of first-principles techniques is required.
Depending on skills and desires, each position could be focused more on the
development of novel capabilities, or in the deployment and application of current ones. Broadly, the two positions will contribute to these 3 goals:

  1. Quantum simulations in electrochemical environments: development and/or dissemination of electronic-structure simulations using the open-source Quantum ESPRESSO distribution and the ENVIRON library for embedding quantum simulations in the appropriate electrochemical environment.
  2. First-principles operando spectroscopies: development and application of established or novel capabilities for first-principles operando spectroscopies – case studies could be IR/Raman, XAS, ARPES, or NMR.
  3. Open science: integration of these capabilities into automated solutions that can be deployed locally (e.g. via the use of the Quantum Mobile) or directly on the web and cloud resources through AiiDAlab, for open-access use and dissemination.

All details and instructions on how to apply here: