PhD Student in Computational Materials Science

Organisation/Company Institut Català de Nanociència i Nanotecnologia Research Field Chemistry Physics Other Researcher Profile First Stage Researcher (R1) Positions Master Positions Application Deadline 28 Feb 2026 - 00:00 (Europe/Madrid) Country Spain Type of Contract Temporary Job Status Full-time Hours Per Week 37,5 Offer Starting Date 1 Mar 2026 Is the job funded through the EU Research Framework Programme? Not funded by a EU programme Is the Job related to staff position within a Research Infrastructure? NoSi está considerando enviar una solicitud, asegúrese de pulsar el botón de solicitar de abajo después de leer la descripción completa.Offer DescriptionDescription of Group/Project: The Theory and Simulation Group at ICN2 conducts cutting‑edge research in computational materials science, focusing on electronic structure methods, atomistic simulations, and multiscale modelling. The group develops and applies state‑of‑the‑art computational tools to understand and predict the properties of materials at the nanoscale.The position is part of the MAIAMI project – Multimodal Artificial Intelligence Platform for Accelerated Materials Innovation, which aims to transform the discovery and optimisation of high‑performance functional materials through a fully integrated, interpretable AI platform. MAIAMI aims to establish a paradigm shift in materials science by embedding mechanistic AI agents into physical experimentation cycles—enabling rapid, transparent, and reproducible design of advanced electrocatalysts.Main Tasks and responsibilities:The PhD position is framed within the MAIAMI project.The student will work on DFT and molecular dynamics simulations, generating structural and electronic descriptors to support machine‑learning model development to accelerate materials discovery:Perform high‑throughput DFT and molecular dynamics simulations to investigate the thermodynamic, structural, and electronic properties of high‑entropy alloy (HEA) nanoparticles. The SIESTA code will be used to compute key descriptors such as formation energies, mixing enthalpies, adsorption energies, d‑band centres, and work functions. The LAMMPS will be used to perform Molecular Dynamics runs to analyse finite‑temperature behaviour, including diffusion processes, strain development, porosity evolution, and clustering phenomena.Generate structural and electronic descriptors to support the development and training of machine‑learning models for materials discovery.Contribute to the definition of FAIR data standards for the results of the simulations, that will allow the incorporation of these data into the AI materials development and discovery workflows.Contribute to the development and application of the Automated Characterisation Platform.Education: B.Sc. and M.Sc. in Physics, Materials Science, Chemistry, Computer Science, or related disciplines.Knowledge:- DFT‑based methods and molecular dynamics.- Machine learning, and data analysis.- Knowledge of programming (Fortran, Python).Professional Experience:- Previous experience with SIESTA will be a plus but it is not essential.- Previous experience with user‑level High Performance Computing will be a plus but it is not essential.Personal Competences:Strong commitment; attention to detail; demonstrated ability to work with deadlines and manage conflicting priorities; excellent communication skills; ability to work with highly qualified professionals with international backgrounds.Salary will depend on qualifications and demonstrated experience.Support to the relocation issues.Life Insurance.Work‑Life Balance and Flexibility with flexible work schedules.28 holidays per year.Flexible compensation plan: tax advantages contracting some products (health insurance, childcare, training, among others).International environment.Estimated Incorporation date:As soon as possibleSelection processHow to apply:All applications must be made via the ICN2 website and include the following:2 Reference letters or referee contacts.Applications will be reviewed continuously.Additional commentsEqual opportunities:At ICN2 we foster an inclusive and safe work environment, free from any form of discrimination—whether based on gender, sexual orientation, gender identity, age, origin, culture, religion, disability, or any other personal or social condition. We are committed to ensuring equal treatment and opportunities in all our processes, especially in recruitment, which is based solely on talent, experience, and ability. xsgfvud We implement proactive policies for inclusion and harassment prevention that reinforce our commitment to respect and fairness. If you share these values and are looking to grow in an open and diverse environment, ICN2 is ready to welcome you.#J-18808-Ljbffr