Postdoctoral Fellow in Machine Learning for Materials Science

The Quantum Nanoelectronics Laboratory (MIEM, HSE University) in Moscow, Russia, invites applications for postdoctoral research positions in the field of Machine Learning for Materials Science.

Machine Learning for Nonadiabatic Molecular Dynamics

The application of machine learning (ML) to accelerate and scale up nonadiabatic molecular dynamics (NA-MD) simulations will be theoretically investigated to model excited-state processes in complex materials. NA-MD is a powerful tool for studying charge and energy transfer, but its computational cost severely limits the system size and simulation timescale. This project will develop and apply local descriptor-based ML models to predict electronic energies, wavefunctions, and nonadiabatic couplings directly from atomic structures, bypassing costly ab initio calculations at each step of the dynamics. The fully ML-based approach will enable NA-MD simulations of thousands of atoms over nanosecond timescales, bridging the gap between theoretical models and realistic experimental conditions. The methodology will be used to investigate defect-mediated charge carrier dynamics in solar energy materials, providing fundamental insights into the mechanisms of charge trapping and recombination, extending the methodology of previous studies [D. Liu, B. Wang, Y. Wu, A.S. Vasenko, and O.V. Prezhdo, “Breaking the size limitation of nonadiabatic molecular dynamics in condensed matter systems with local descriptor machine learning”, Proc. Natl. Acad. Sci. U.S.A. 121, 36, e2403497121 (2024)]. This research is expected to open new avenues for the rational design of advanced optoelectronic and energy conversion materials.

This research will be conducted in close collaboration with the Laboratory of Optoelectronic Materials and Energy Devices at the School of Materials Science and Engineering, Peking University (China).

Requirements

The general requirements for the postdoctoral fellowship positions are the following:

• Candidates must hold a recent PhD in the field of Quantum chemistry, Energy Science and Engineering, Condensed matter physics or related areas which was awarded over the last 5 years or received before starting work at HSE in a relevant field by an internationally recognized university and has been assessed by external reviewers as having the potential to pursue research that is publishable in leading peer-reviewed journals;
• Candidates should have a strong background in density functional theory (DFT) simulations using VASP and Quantum Espresso codes and the ability to work in a team;
  
• Experience with one or more of the following areas is highly desirable:

o  Nonadiabatic molecular dynamics (NA-MD) or other excited-state dynamics methods.
o  Machine learning interatomic potentials (MLIPs) or machine learning for electronic structure.
o  Programming for high-throughput computations and data analysis (e.g., Python).

• Fluent English is an obligatory condition as research and other activities are conducted in English. Knowledge of Russian is not required;

The position involves:

• working under the direct supervision of Prof. Andrey Vasenko;
• participants are encouraged to pursue their own research along with working on Quantum Nanoelectronics Laboratory research projects such as:

o  Theoretical modeling of charge and energy transfer in low-dimensional materials (e.g., perovskites, 2D semiconductors);
o  High-throughput computational screening of novel functional materials for optoelectronics and solar energy conversion.

• writing research papers for international peer-reviewed journals in co-authorship with Prof. Andrey Vasenko and other members of the Quantum Nanoelectronics Laboratory (MIEM, HSE University);
• participation in the events of the Quantum Nanoelectronics Laboratory and other contribution to the Quantum Nanoelectronics Laboratory development;
• public presentations of candidate’s own research to the academic community;
• some teaching is encouraged, though not required.

Conditions

Appointments are made for one year. Postdoctoral fellows have high opportunity of renewal of the contract (no more than two times) in case of outstanding performance.

HSE University offers postdoctoral fellows a competitive salary, the standard medical insurance plan; a working space equipped with a computer and free Internet access at the University.

The Quantum Nanoelectronics Laboratory offers access to HSE University cHARISMa supercomputer that operates at a peak computing rate of 2 petaFLOPS.

Application Process

Applications must be submitted online. Please provide a CV, a statement of research interest and a recent research paper submitted via the online application form. At least two letters of recommendation should be sent directly to the International Faculty Recruitment Office at fellowship@hse.ru before the application deadline. Please note that direct applications to the hiring laboratory may not be reviewed.

Read more about the application process here.

The deadline for the applications is January 31, 2026

Apply now

For more information:

• about Postdoctoral Fellowship -Frequently Asked Questions
  
• about HSE university –official web-site
  
• about the Quantum Nanoelectronics Laboratory – official web-site of the Laboratory or contact Prof. Andrey Vasenko at avasenko@hse.ru directly
• about international specialists' life in Moscow -International Faculty Support page

If you have any additional questions, feel free to contact the International Faculty Recruitment Office at fellowship@hse.ru