Job Opportunity @ ICN2

Deadline for applications:

Friday, 15 December, 2023




Postdoctoral researchers at ICN2 Theory and Simulation Group

Description of Group/Project:

The Theory and Simulation Group has broad experience in the development of electronic structure methods and their application in order to perform atomistic simulations of molecules and materials.  These include (but are not restricted to) SIESTA ( and its TranSIESTA functionality. SIESTA is a multi-purpose first-principles method and program, based on Density Functional Theory, which can be used to describe the atomic and electronic properties of systems with up to several thousands of atoms. TranSIESTA is an extension of SIESTA that enables the study of electronic transport phenomena in nanoscale devices. SIESTA is widely used by the academic community (about one thousand citations per year), and has been a flagship code of the MaX European Centre of Excellence for exascale computing in Materials Science ( since its inception in 2015.

The project will be conducted in close collaboration with other SIESTA developers at the Institute of Materials Science of Barcelona (ICMAB-CSIC) and the Barcelona Supercomputing Centre (BSC-CNS), and in coordination with the developers of the other MaX flagship codes, a shell of leading European HPC centres, and selected European private-sector technological partners.

The work at the ICN2 node focuses on using advanced programming tools to turn SIESTA into a lighthouse exascale-oriented application with enhanced scientific capabilities.

Main Tasks and responsibilities:

The post holders will undertake the following tasks:

  • Design, implementation and testing of new methods and algorithms so that SIESTA can harness the compute power of the latest generation of (pre-)exascale architectures and tackle novel scientific challenges.
  • Contribution to the design, implementation and testing of AiiDA-based exascale workflows that employ SIESTA, thus providing an additional avenue to leverage and saturate exascale performance. (Not all post holders may undertake this task).
  • Writing of well-structured, performant, well-documented code.
  • Review of code written by colleagues.
  • Preparation of scientific reports, journal articles and software documentation.
  • Contribution to applications to HPC centres (with a focus on EuroHPC machines) in order to secure the resources needed for architecture-dependent code development, optimised deployment and benchmarking.
  • Contribution to SIESTA training events.
  • Contribution to other activities in the group.


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