Postdoc position on development of ML force fields for modeling of carbon nanotubes

Project and research environment

There is an open Postdoctoral Researcher position to work with Dr. Miguel Caro at Aalto University, Finland on modeling of carbon nanotubes from machine learning based interatomic potentials. We will train Gaussian Approximation Potentials (GAP) from DFT data to model the growth and properties of carbon nanotubes (CNTs). The position involves both developing new GAP potentials (more accurate and faster than before) and using them to model CNTs at currently unavailable level of detail. This project aims at establishing the microscopic growth mechanism in metal-catalyzed CNTs, which is currently not fully understood.

Our group is heavily engaged in the development of new GAPs and new many-body atomic descriptors, to improve the computational efficiency and accuracy of this type of machine learning interatomic potentials. Our in-house code (TurboGAP), which incorporates the new capabilities being developed in our group, is being integrated with the official GAP release. This is a collaboration with Prof. Gábor Csányi from University of Cambridge, and research visits to Cambridge are expected once the COVID19 pandemic circumstances allow for international mobility. For this project we will probably interact, to different degrees, with the other current collaborators of our group.

Candidate’s background and expertise

This project will use a combination of 1) density functional theory, 2) machine learning interatomic potentials, and 3) long-time scale simulation and transition-state theory (e.g., NEB and dimer method). The successful candidate is expected to be familiar with at least one of these topics. In addition, previous experience developing scientific code and/or with high-throughput calculations (e.g., Fireworks) will be factored in when shortlisting candidates. Candidates must hold a PhD or equivalent degree in Physics, Chemistry, Materials Science or a related discipline, obtained no more than 5 years prior to the date of beginning of employment. Familiarity with Linux and high-performance computing (HPC) environments, scripting (bash and/or Python) as well as strong command of written and spoken English are a requirement. Expertise in scientific programming will be valued. The position can start as soon as 1st of January 2021 (which is also the preferred date) and there is allocated funding for this position until 31st August 2023 (a bit over 2.5 years). First-time contracts at our department are usually made for one year initially, and then renewed upon mutual agreement. The starting salary for a postdoc in our department is circa 3600 EUR/mo (before tax), and the position includes the usual benefits of the National Social Security system in Finland, as well as Aalto’s occupational healthcare. After 31/08/2023, the position can be extended upon mutual agreement contingent on funding availability.

There is no deadline for applications – applications will be received and reviewed on a rolling basis, until a suitable candidate has been found and the position filled. To apply, fill in and submit the form below. In an effort to improve diversity at Aalto University, we encourage candidates from all backgrounds to apply. If you would like to apply but are not sure whether you fulfill the requirements for the position, please feel free to contact us. For this and other informal queries about this position, or if you have trouble with the online application form, you can send an email to Miguel Caro ( Do NOT send application materials via email, only applications received via the application form will be considered.

About Aalto University

Aalto University is a community of bold thinkers where science and art meet technology and business. We are committed to identifying and solving grand societal challenges and building an innovative future. Aalto has six schools with nearly 11000 students and a staff of more than 4000, of which 400 are professors. Our main campus is located in Espoo, Finland. Diversity is part of who we are, and we actively work to ensure our community’s diversity and inclusiveness in the future as well. This is why we warmly encourage qualified candidates from all backgrounds to join our community.

Application for this position is now closed.