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PhD student (f/m/d) Many-Body Force Fields for Chemically Accurate Molecular Dynamics Simulations...

Helmholtz Association of German Research Centres
Closing date
3 Nov 2023

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Job Type
PhD Studentship
Employment - Hours
Part time
Fixed term

Job Details

Area of research:

PHD Thesis

Part-Time Suitability:

The position is suitable for part-time employment.

Starting date:


Job description:PhD student (f/m/d) Many-Body Force Fields for Chemically Accurate Molecular Dynamics Simulations

Through cutting-edge research in the fields of ENERGY, HEALTH and MATTER, Helmholtz-Zentrum Dresden-Rossendorf (HZDR) solves some of the pressing societal and industrial challenges of our time. Join our 1.500 employees from more than 70 nations at one of our six research sites!

The Center for Advanced Systems Understanding (CASUS) is a German-Polish research center for data-intensive digital systems research. CASUS was founded in 2019 in Görlitz and conducts digital interdisciplinary systems research in various fields such as earth systems research, systems biology and materials research.

CASUS is looking for a PhD student (f/m/d) Many-Body Force Fields for Chemically Accurate Molecular Dynamics Simulations.

Scope of Your Job:

In this role, you will contribute to ongoing research efforts aimed at developing innovative simulation methods for a comprehensive understanding of the structure and dynamics of matter. Using principles from quantum mechanics, we combine artificial intelligence with materials simulations and high-performance computing to conduct simulations under various conditions.

Your primary task is to create a data-driven model of interatomic potentials that are both transferable and thermochemically accurate, enabling high-fidelity molecular dynamics simulations of molecular systems. The novelty of your project lies in leveraging highly accurate data from full configuration interaction (FCI) calculations, automated workflows on high-performance computing systems, and novel developments in multivariate polynomial interpolation to overcome the curse of dimensionality. Collaboration with peers both within and beyond the research group will be integral to achieving the objectives of this project.

Your tasks:

# High-Fidelity Data Generation:Generate high-quality datasets of potential energy surfaces for molecular systems using a wave-function-based method (full configuration interaction)
# Automated Workflows:Utilize automated workflows on high-performance computing systems for efficient data generation
# Model Development:Construct transferable parametrizations of datasets using advanced multivariate polynomial interpolation techniques
# Collaboration:Collaborate with peers, both within and beyond the research group, on related research topics
# Mentoring:Supervise and mentor junior lab members
# International Engagement:Collaborate with our international partners
# Dissemination:Present your scientific findings at academic venues and publish research in peer-reviewed journals

Your profile:

# Master´s degree in Chemistry, Physics, or a related field
# Strong background in theoretical chemistry, computational chemistry, condensed-matter physics, materials science, or a related discipline
# Background in statistical methods or machine learning
# Motivation to work collaboratively in a team-oriented environment
# Excellent professional communication skills
# Experience or knowledge in the following areas is a plus:

# Experience with electronic structure simulation codes (MOLPRO, NWChem, PySCF)
# Proficiency in programming languages (Fortran, C/C++, Python)
# Automated simulation workflows (AiiDA, AFLOW)
# Distributed version control (SVN, Git)

Our offer:

# A vibrant research community in an open, diverse and international work environment 

# Opportunities for scientific excellence and extensive national and international networking
# A structured PhD program with a comprehensive range of continuing education and networking opportunities - more information about the PhD program at the HZDR can be found here
# Salary and social benefits in accordance with the collective agreement for the public sector (TVöD-Bund) including 30 days of paid holiday leave, company pension scheme (VBL)
# We support a good work-life balance with the possibility of part-time employment, mobile working and flexible working hours
# Numerous company health management offerings
# Employee discounts with well-known providers via the platform Corporate Benefits
# An employer subsidy for the "Deutschland-Ticket Jobticket"

Kindly submit your completed application (including cover letter, CV, diplomas/transcripts, etc.) only via our Online-application-system.

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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