open positions within MaX


Research area or group: Theory and Simulation Group

Description of Group/Project: The Theory and Simulation Group at ICN2 is offering a software engineer position to work on an interdisciplinary project, developed by ICN2 and BSC-CNS on cutting edge HPC applications. Specifically, the contract is tied to a European Project (the MaX Center of Excellence on Materials Design at the eXascale ( and will be temporary.

Main Tasks and responsibilities:The candidate will work on the optimization and porting to high-performance hardware of SIESTA ( one of the most popular Open Source software for materials science. The candidate will work in close cooperation with the core developers of the code.

  • Develop and optimize code using state-of-the-art programming models and distributed paradigms.
  • Explore the behavior of the applications on new emerging HPC hardware.
  • Coordinate work with other developers of the software.

Research Career Profile (According to the European Framework for Research Careers):R1 First Stage Researcher

Summary of conditions:

  • Full time work (37,5h/week)
  • Contract Length: 30 months approximately.
  • Salary will depend on qualifications and demonstrated experience.
  • Support to the relocation issues.
  • Life Insurance.

Estimated Incorporation date: As soon as possible.

How to apply:

All applications must be made via the ICN2 website and include the following:

  1. A cover letter.
  2. A full CV including contact details.
  3. 2 Reference letters or referee contacts.

Deadline for applications: April 25.


for complete info DOWNLOAD PDF


A post-doctoral and A software engineer position will soon be available at IOM-CNR, Trieste, Italy, funded by the MaX – Materials at the exascale EU Horizon2020 Centre of Excellence.
Both positions are fixed-term, initially for one year, renewable for another year.

The successful candidates must have a PhD in science, research experience in computer simulations and in scientific software programming.
Experience with density-functional theory (DFT) calculations, especially with the plane wave-pseudopotential method, is a plus.

The successful candidates will work on the Quantum ESPRESSO software distribution, notably in one or more of the following fields, depending upon his/her skill set:
– developments of new methods and algorithms for advanced DFT functionals;
– reorganisation and modularisation of the code basis, notably for first-principle molecular dynamics, linear response, computational spectroscopy;
– porting of QUantum ESPRESSO  new heterogeneous accelerated architectures (e.g., GPUs);
– improvement of Quantum ESPRESSO user experience, users’ and developers’ documentation, testing.
The work requires coordination and interactions with the Quantum ESPRESSO users’ and developers’ community and with the activities of MaX EU Center of Excellence.

Interested candidates are invited to contact Paolo Giannozzi


Three positions for  research software engineers/computational materials scientists are available in the group of Prof. Nicola Marzari at  EPFL in Lausanne,  Switzerland, under the supervision of Dr. Giovanni Pizzi. 

Outstanding candidates are sought with a background in the physical sciences alongside strong programming skills. Candidates are expected to show excellent work ethics and to feel at home working in teams both within THEOS and between research groups. Women are strongly encouraged to apply.

In particular:

Position 1: High-performance computing, high-throughput computing and data analytics with the AiiDA materials informatics platform

This position is funded by the H2020 European Centre of Excellence MaX“Materials design at the Exascale”. The successful candidate will have the opportunity to join the international team of developers of AiiDA (an open-source python framework for workflow management and provenance tracking in computational materials science), contributing in building and sharpening the tools for the computational materials science of the future. The candidate will be involved in implementing new features driven by an increasing user base, identify and remove bottlenecks when dealing with tens of millions of data entries and thousands of concurrent simulations/workflows, and be involved in code maintenance and releases, user support, and AiiDA deployment using various technologies.

Positions 2 & 3: Materials Cloud: from prototype to production at scale

Upon interest, scientific research projects within THEOS or in collaboration with other research groups involved (e.g. LSMOC3MP, …) can be incorporated where they align with the objectives of the funding projects.

Contracts are initially for 1 year (as required by EPFL), renewable upon mutual satisfaction. Level of employment will be 100% on the standard EPFL paygrade.

More details and information, requirements for the positions, and instructions on how to apply can be found at


Up to three new job positions have opened for working at HPC Department in CINECA (
The candidates will be selected for activities of high level support and application development concerning HPC (High Performance Computing) and HPDA (High Performance Data Analytics), and will be involved in tasks in the context of funded research projects, industrial projects and European centers of excellence for exascale computing.

The deadline for submitting your candidacy is set at 12:00 (CET) of 4th
March, 2019.

For more details, please consult the document (in italian) that you can find
as an attachment on the web version of this message:


Several postdoctoral position openings at CNR Istituto Nanoscienze, Modena (IT), within the frame of the MaX – MAterials design at the eXascale – Centre of Excellence.

Ideal candidates have a PhD in Physics, Chemistry, Materials science or alike, and are highly qualified in electronic structure simulations of materials properties, in particular using Quantum ESPRESSO and Yambo.
They are also experienced with the development of scientific software and/or of the connected theoretical/numerical methodologies. The positions will focus on one or both of the following activities:

– Software development at the frontiers of HPC (algorithms, performance
 portability, advanced features);
– Application of manybody perturbation theory methods to cutting edge
 scientific problems.

For more information please contact directly

Andrea Ferretti
Daniele Varsano


The Theory and Simulation Group developes efficient methods for atomistic simulations in nanostructured systems, which can fully exploit modern computer multiprocessor architectures, and applies them to selected problems in Nanoscience and Nanotechnology. These include (but are not restricted to) the SIESTA and TranSIESTA codes. 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. Both codes are among the most important of their kind and are widely used by the academic community.

The positions are framed within the spirit of the SIESTA-project, with a close collaboration between teams at the ICN2 (Pablo Ordejon, Barcelona), the ICMAB (Alberto García, Barcelona), and CIC nanoGUNE (San Sebastian, in collaboration with Emilio Artacho, in Cambridge).

Main Tasks and responsibilities:

The work focuses on using advanced programming tools to transition SIESTA, one of the MaX flagship codes, to exascale architectures, and enable its use for high-throughput calculations under the AiiDA infrastructure. Among the objectives of the position(s) within MaX-CoE we include:

  • Modularising MaX codes to foster maintainability, to consolidate similar functionality within a single code and across different MaX codes and to enable the use of performance tuned and architecture adjusted modules.
  • Utilising advanced programming schemes and methods to make the codes ready for heterogeneous pre-exascale architectures and to implement new algorithms.
  • Enabling the use of MaX codes in high-throughput calculations, providing an additional avenue to leverage and saturate exascale performance.
  • Implementation and testing of workflows for high-throughput calculations.
  • Preparation of scientific reports, papers and software documentation.
  • Contribution to other activities in the group.

Education, Experience, Knowledge and Competences required:

· Education: PhD in Physics, Materials Science, Chemistry, Computer Science, or related disciplines.

· Knowledge: DFT methods, coding in Fortran+MPI, python.

· Professional Experience: Experience in computational science (ideally, with SIESTA), high-performance computing, and high- throughput calculations.

· Competences: Strong commitment, attention to detail, demonstrated ability to work with deadlines, manage conflicting priorities, excellent communication skills and ability to work with highly qualified professionals with international backgrounds.

Research Career Profile (According to the European Framework for Research Careers):  R3 Established researcher

Summary of conditions:

  • Full time work (37,5h/week)
  • Contract Length: 1 year renewable yearly until 3 years.
  • Salary will depend on qualifications and demonstrated experience.
  • Salary according to the cost of living in Barcelona.
  • Support to the relocation issues.
  • Life Insurance.

Estimated Incorporation date: January 2019.

How to apply:

All applications must be made via the ICN2 website and include the following:

  1. A cover letter.
  2. A full CV including contact details.
  3. 2 Reference letters or referee contacts.

Deadline for applications: December 10.

Equal opportunities:

ICN2 is an equal opportunity employer committed to diversity and inclusion of people with disabilities.