Location: Laboratory for Materials Simulations (LMS), Paul Scherrer Institut (PSI), Switzerland

Start date: 1 September 2024 (flexible)

Duration: 4 years

Funding: Swiss National Science Foundation (SNSF)

Description: We are seeking two passionate PhD candidates to join our research team dedicated to advancing electrochemical energy storage technologies using computational high-throughput and first-principles-based calculations. With a focus on Na-ion batteries, the project aims to tackle the pressing need for cost-effective and sustainable energy storage solutions in light of escalating global energy demands and climate concerns. Na-ion batteries offer a promising alternative to Li-ion batteries, leveraging the abundance of Na resources to drive innovation towards a cleaner and more sustainable energy future. Join us in this research endeavor aimed at shaping the next generation of energy storage technology and contributing to the transition towards a carbon-neutral society.

Goal: This project aims at the discovery and optimization of novel Na-based cathode materials. By conducting extensive high-throughput screening of inorganic Na-containing materials, we seek to surpass the performance of current Li-ion batteries. Concurrently, the detailed characterization of selected cathode materials will be performed to identify the ideal composition for peak battery performance. The computational approach integrates advanced first-principles simulations with experimental collaboration to design cathode materials with enhanced properties through substitutional doping. The PhD candidates will employ state-of-the-art methodologies based on density-functional theory (DFT), including DFT+U+V, to accurately model complex transition-metal compounds. The PhD candidates will use the electronic-structure package Quantum ESPRESSO, the AiiDA infrastructure, the MC3D database of materials, and machine learning. The computational predictions will be validated by our experimental partners at the Paul Scherrer Institut using world-class large-scale facilities. 

Two PhD positions:

- 1st position (Discovery): Will be between PSI and EPFL and co-supervised by Dr. Iurii Timrov (PSI) and Prof. Nicola Marzari (EPFL/PSI). 

Title “Discovery of novel Na-ion battery cathode materials via high-throughput screening”

- 2nd position (Design): Will be between PSI and ETH Zurich and co-supervised by Dr. Iurii Timrov (PSI) and Prof. Claude Ederer (ETH Zurich). 

Title “Design of novel Na-ion battery cathode materials via substitutional doping”

Qualifications:

- We welcome applications from highly qualified and motivated individuals holding a Master of Science degree in physics, materials science, or chemistry, with a focus on numerical simulations

- Prior experience with computational project work is essential

- Prior experience with density functional theory is desirable

- Proficiency in the Python programming language is required

- Familiarity with other programming languages, particularly Fortran, is a plus

- Strong written and oral communication skills in English are necessary

- The ability to work independently and collaborate effectively with both theoretical and experimental partners is essential

We offer:

- Training in state-of-the-art computational condensed matter and materials discovery

- Access to world-class supercomputing infrastructure located at the Swiss National Supercomputer Centre (CSCS)

- A dynamic and stimulating scientific environment

- Opportunities for enhancing professional skills

- Networking with leading research universities, institutions, and organizations, in particular with the NCCR MARVEL 

- Optimal conditions for maintaining a healthy work-life balance - see here for the employment benefits (current start/end gross yearly salaries for a PhD student are 52.7/60.1 kCHF). 

About the Paul Scherrer Institut: PSI is Switzerland's largest research institute, conducting cutting-edge research in various fields including future technologies, energy, climate, and health innovation. With a staff of 2200 people, it operates complex large research facilities attracting over 2500 scientists globally each year. Notably, it is committed to training future generations, offering opportunities for apprentices, post-graduates, and post-docs. At PSI, researchers explore the internal structure of materials, develop sustainable energy technologies, investigate causes of illnesses, and operate large scientific facilities such as the Swiss Light Source and the free-electron X-ray laser SwissFEL. These facilities offer unique insights into various scientific processes, attracting researchers from universities, research centers, and industry worldwide. Moreover, PSI recently established the Scientific Computing, Theory, and Data division, focusing on providing modeling expertise and computing resources, linking computational materials modeling and data science to PSI's research facilities. In this division, you will become part of the Laboratory for Materials Simulations - you can find here all the information, including the mission statement and the people roster. Join us at PSI and be part of our vibrant scientific community dedicated to pushing the boundaries of knowledge and innovation. 

To apply: Please use the SiROP portal https://sirop.org/app/d4327bcc-9057-4b9a-9de2-38b7d1a905f4 and provide there the following: 

- CV

- Motivation letter

- Copy of BSc and MSc certificates, with grades

- Referees (2 min, 4 max) that can be asked for references

- Preferred starting date (1 September 2024, or later)

Evaluation of candidates will start immediately and continue until the positions are filled. 

If you know someone who might be interested in this opportunity, please feel free to forward this announcement to them.