Postdoctoral Fellow in Mechanical Engineering

Harvard University

Harvard John A. Paulson School of Engineering and Applied Sciences – Materials Intelligence Research Group, Prof. Boris Kozinsky

Position Type: Postdoctoral Fellow (Full-time)
Start Date: Flexible, preferably as soon as possible
Salary Range: $67,600 – $91,826 (dependent on experience and qualifications)

Research Focus / Responsibilities

  • Develop and apply machine learning methods for materials modeling:

    • Equivariant neural networks (NequIP, Allegro) for interatomic potentials

    • ML-accelerated large-scale dynamics simulations in LAMMPS

    • Quantifying uncertainty of ML predictions

  • Development of ML-based exchange-correlation functionals (CIDER formalism) for quantum chemistry applications:

    • Training sets using high-order quantum calculations

    • Modifying electronic structure software (Quantum Espresso, PySCF, GPAW)

  • Computational materials physics and chemistry simulations for polarization, magnetization, catalysis, and energy storage materials

Qualifications

Required:

  • PhD in Physics, Chemistry, Materials Science, Computer Science, Applied Mathematics, or related field by start date

  • Experience with machine learning interatomic potentials, molecular dynamics, parallel computing (CPU/GPU), and first-principles calculations

Preferred:

  • Experience modifying DFT/quantum chemistry software

  • Fluency with electronic structure theory and quantum chemistry

  • Experience with ML regression methods

Application Instructions

Submit the following:

  • Curriculum Vitae

  • Cover Letter summarizing experience

  • List of 3 reference contacts

  • Up to 3 publications (optional)

Contact: Prof. Boris Kozinsky – bkoz@g.harvard.edu

EEO Statement

Harvard University is an equal opportunity employer, committed to non-discrimination and fostering a diverse and inclusive research environment.

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