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PhD Position - Exascale computing for quantum transport simulations

Helmholtz Association of German Research Centres
Closing date
26 Jan 2024

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Job Type
PhD Position
Employment - Hours
Full time

Job Details

Work group:

JSC - Jülich Supercomputing Centre

Area of research:

PHD Thesis

Job description:

Your Job:

You will join our research team, the Simulation and Data Lab Quantum Materials, and carry out cutting-edge research to extend a scientific software (libNEGF) used to simulate quantum transport in nano-electronic devices. You will be part of a pan-European Center of Excellence (EoCoE) co-funded by the EU with the ultimate goal of advancing large scale "in silico" simulations with application to energy production and transport. You will play a key role in enhancing code scalability on European pre-exascale and future exascale systems (LUMI, LEONARDO, JUPITER, etc.), implementing novel parallel algorithms and ensuring the overall scalability of the code. Your responsibilities will involve algorithm development, parallel programming for distributed CPU and multi-GPU architectures and the building of an efficient interface bridging algorithms with implementation, and ultimately, the computing architectures. You will:

  • Collaborate with other developers to extend the functionalities of the libNEGF code to adress simulations of industry-relevant optoelectronic devices, particularly those based on 2D materials
  • Increase parallelism by extending the MPI cartesian grid to configuration space and phonon bands
  • Help in designing new algorithms for computationally intensive kernels (e.g. tensor contractions and convolutions), enhancing overall computational efficiency
  • Introduce platform-aware low-level kernels and primitives for improved hardware integration and performance portability
  • Implement an abstraction layer for the automatic code generation and kernel selection based on performance evaluation models
  • Validate and benchmark calculations on the largest supercomputing clusters in Europe and abroad, and identify workflows and exascale capabilities on specific test-bed structures

Your Profile:

We are looking for a highly motivated doctoral researcher who is excited about new scientific endeavours with interdisciplinary approaches. For this you have:

  • A completed university degree (Master or equivalent) in computer science, mathematics, materials science, physics, engineering or a related subject
  • Very good knowledge of numerical linear algebra algorithms
  • Practical experience with parallel programming and high-performance computing, in particular with MPI, OpenMP and GPU programming models
  • Strong programming skills, preferably in C++
  • Self-motivated personality, curiosity of working in a multi-disciplinary team environment on scientifically challenging problems, team-oriented
  • Very good command of written and spoken English

Our Offer:

We work on the very latest issues that impact our society and are offering you the opportunity to actively help in shaping change. Here is what Forschungszentrum Jülich can offer you:

  • Work on frontiers of scientific and technological challenges with access to cutting-edge and unique supercomputing systems including the upcoming first Exascale supercomputer in Europe (JUPITER)
  • The opportunity to conduct research in an European Center of Excellence focused on topics relevant to renewable energy production
  • The chance to operate in a multidisciplinary environment with outstanding infrastructure and to strengthen your visibility in a dynamic and active research field
  • The opportunity to attend national and international conferences
  • A daily mentoring from your direct supervisor tailored to your abilities in relation to the given tasks
  • Flexible work (location) arrangements, e.g. remote work
  • 30 days of annual leave and provision for days off between public holidays and weekends (e.g. between Christmas and New Year)
  • Opportunity to develop your strengths, e.g. through a comprehensive training programme; a structured programme including continuing professional development and networking opportunities specifically designed for Jülich’s doctoral researchers by the Jülich Center for Doctoral Researchers and Supervisors (JuDocS):

In addition to exciting tasks and the collaborative working atmosphere at Jülich, we have a lot more to offer:

The position is initially for a fixed term of 3 years but with the prospect of longer-term employment. The salary is in line with pay group 13 (75 %) of the Collective Agreement for the Public Service (TVöD-Bund). In addition, an annual special payment is granted (“Christmas payment”), which amounts to 60 % of the monthly salary. Further information on doctoral degrees at Forschungszentrum Jülich (including its various branch offices) is available at

We particularly welcome applications from people from a diverse range of backgrounds (e.g. regardless of age, gender, disabilities, sexual orientation/identity, as well as social, ethnic, and religious background). We strive to offer a diverse and inclusive working environment in which people enjoy equal opportunities and are able to fulfill their potential.

This research center is part of the Helmholtz Association of German Research Centers. With more than 42,000 employees and an annual budget of over € 5 billion, the Helmholtz Association is Germany's largest scientific organisation.


The Helmholtz Association contributes to solving major challenges to assure the future of our society. With more than 39,000 people on staff in 18 national research centres, the Helmholtz Association is Germany’s largest scientific organization. The name Helmholtz stands for concerted research in which networks form the key principle behind inquiring thought and action. Concerted research is efficient and flexible.

The profile of the Helmholtz Association

The Helmholtz Association performs cutting-edge research which contributes substantially to solving the grand challenges of science, society and industry. To succeed in meeting these responsibilities, Helmholtz concentrates its work in six research fields: Energy, Earth and Environment, Health, Key Technologies, Matter, as well as Aeronautics, Space and Transport. Within each of these fields, research programs are developed by our scientists and regularly evaluated by renowned international experts. Their evaluation forms the basis for the programme-oriented funding that is allocated to Helmholtz research. Within the six research fields, Helmholtz scientists cooperate with each other and with external partners – working across disciplinary, organizational and national borders.

Promoting young academics

Helmholtz scientists, a high-performance infrastructure and modern and efficient research management are the ingredients to the Helmholtz Association‘s success and global impact.
Promoting young researchers is a major priority for the Helmholtz Association. Its qualification schemes for young researchers are geared mainly towards PhD students, postdocs and young managers. The Helmholtz Association has set high standards for its talent management. Its strategy begins with targeted recruitment of highly qualified staff at all levels, followed by comprehensive support aimed at further developing their potential. Ensuring equal opportunities is an essential element in all talent management activities undertaken by the Helmholtz Association.

The Helmholtz Graduate Schools and Research Schools at almost all Helmholtz Centres provide doctoral students with the general and specific skills and training they need, as well as ample opportunity to network with other working groups. The period following a doctorate is decisive in determining the direction and success of a scientific career. For this reason, we are about to establish Career Centers for postdoctoral researchers in the Helmholtz centres and a mentoring programme for especially gifted PostDocs in order to foster career orientation. This equips young researchers with the skills they need to go on to head a Helmholtz Young Investigators Group, for example. As a Young Investigator Group leader, junior scientists can independently set up their own group to conduct research in their specialist field.

Within its talent management strategy, the Helmholtz Association pays special attention to the increased recruitment of talented female scientists both from Germany and abroad. To this end, there are currently two funding programs supporting this policy Funding of first-time appointments of excellent women scientists (W2/W3)’ and ‘Funding to recruit top-level international women scientists (W3)’.

The increasing complexity of the content, structures and framework conditions of scientific work today requires researchers to organise their projects, their employees and, of course, themselves in a highly professional and effective way. In response to these demands, we have set up the Helmholtz Management Academy to provide junior leaders in science with professional management training. Furthermore, the Helmholtz network provides a platform for the alumni of the Helmholtz Management Academy and Mentoring programme to come together and share their experiences of leadership, career development and lifelong learning.

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