open positions


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.


The Quantum ESPRESSO Foundation will fund a scientific software developer position, initially for one year and renewable up to three times depending upon the availability of funding. The work will take place under the supervision of Prof. Paolo Giannozzi at the University of Udine, Italy. The gross salary is 32,500 EUR, corresponding to a net salary of about 2000 EUR/month after taxes. A M.Sc. or a Ph.D. in a scientific discipline and experience in scientific software development are required. Knowledge of modern Fortran and of high-performance computation is a plus.

The successful candidate will work on the Quantum ESPRESSO software distribution, notably in one or more of the following fields, depending upon his/her skill set:
* improvement of Quantum ESPRESSO user experience, documentation, testing;
* reorganisation and modularisation of the code basis;
* inclusion of new contributions into the QE main tree;
* improvement of performances, especially on accelerated architectures;
* developments of new methods and algorithms for advanced functionals.

The work requires coordination and interactions with the Quantum ESPRESSO users’ and developers’ community and with the MaX EU Center of Excellence. For more information and applications, please write to

The Quantum ESPRESSO Foundation is a non-profit organisation whose mission is to foster and support the design, implementation, maintenance, and free dissemination of high-quality, high-performance open-source scientific software for quantum numerical modelling of materials.


An open position for a software engineer/web developer is available at EPFL (Lausanne, Switzerland) in the MARVEL NCCR (
For interested applicants scientific research challenges can also be incorporated in the effort, but this is not a requirement.
Excellent candidates are sought with experience in the development of complex web architectures powered by cloud technologies, to support the development and deployment of the Materials Cloud (, a web portal for computational materials science powered by AiiDA (
AiiDA is a materials’ computational framework that acts as a flexible and scalable infrastructure to manage high-throughput computations; Materials Cloud is a portal for computational materials science and an online cloud platform. Such infrastructure underpins the efforts of the MARVEL NCCR; close collaboration takes also place with the H2020 Centre of Excellence MaX for “Materials Design at the Exascale” (
The project will focus on research case studies for the existing Materials Cloud platform, with primary focus on the portal frontend (in AngularJS) and optimization of its user interface and its ergonomic design, as well as support for the backend development (Python+Flask).
The software engineer would work with a team of 10+ PhD students, postdocs, and software specialists with diverse backgrounds (physicists, chemists, materials scientists and computer scientists) contributing both to AiiDA and the Materials Cloud.

How to apply
Candidates should submit 1) a full CV, including contacts for at least two references, and 2) a cover letter of intent. These documents (PDF only) should be emailed to both and, with the exact text “MARVEL Web Engineer” in the subject line.
For best consideration, applications should be submitted by May 31st; the position will remain open until filled.
– Duration of the contract: 1-year, renewable.
– For additional details on this opening, see

Topic: “Expertise in management of international projects“.

The applicant must

  • have an high-school diploma
  • have already worked in management activities of international research projects, be able to work independently  with partners and Institutions
  • have a working knowledge of office suite and web content management
  • proficiency in English

Duration: 1 year.
Deadline: 16.02.2017.
The call is downloadable here. [It is in Italian, please ask for support (].
Info on Cnr Nano website here.

Topic: “Ab-initio study of electronic properties and excitations in Titanium Dioxide“.

The applicant must

  • be graduated in Physics (or similar degrees)
  • be under 35
  • have a knowledge of theoretical/computational activities in the condensed matter area; use of numeric methodologies based on HPC.

Duration: 1 year.
Deadline: 07.09.2016.
The call is downloadable here. [It is in Italian, please ask for support (].
Info on Cnr Nano website here.

OP#2  – 1-YEAR FIXED TERM RESEARCHER @Cnr Nano in Modena.
Topic: “Simulation of electronic and optic properties through manybody perturbation theory with advanced computational techniques and HPC“.

The applicant must

  • be graduated in Physics or Chemistry or Materials Science (or similar degrees)
  • have earned a PhD in Physics or Chemistry or Materials Science (or similar)
  • have at least a 5-year experience in theoretical/computational activities in the condensed matter area; use of numeric methodologies based on HPC.

Duration: 1 year.
Deadline: 01.09.2016.
The call is downloadable here. [It is in Italian, please ask for support (].
Info on Cnr Nano website here.

OP#1 – SOFTWARE SCIENTIST/ENGINEER @ EPFL (Lausanne, Switzerland) in the group of Prof. Marzari.

Candidates should submit 1) a full CV, including contacts for at least two references, and 2) a cover letter of intent to both and, with “MARVEL Software Engineer” in the subject line (PDF attachments only). For best consideration applications should be submitted by July 31st, but the position will remain open until filled. Shortlisted candidates will be contacted individually for interviews, usually over Skype videoconferencing.
Appointments at EPFL are on a yearly renewable basis, typically for 2 to 4 years.

Salaries for a freshly minted MSc start at ~75,000 CHF, and for a PhD at ~82,000 CHF.
Deadline: 31.07.2016