Harvard Academic Positions | Postdoctoral Fellow in Material Science... https://academicpositions.harvard.

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Postdoctoral Fellow in Material Science & Mechanical Engineering

Position

Details
Title Postdoctoral Fellow in Material Science & Mechanical Engineering

School Harvard John A. Paulson School of Engineering and Applied Sciences

Department/Area Material Science & Mechanical Engineering

Position Description The Materials Intelligence Research group of Prof. Boris Kozinsky at Harvard University is
seeking researchers at the postdoc level to develop and apply first principles and machine
learning methods for computational materials physics and chemistry.

Projects include:

1. Scientific software engineering of machine learning potentials for large scale

molecular dynamics. We are developing equivariant neural network models NequIP and
Allegro for interatomic potentials, that advance the state of the art in accuracy and data
efficiency. Efforts are aimed at learning computationally lean and geometrically rich
representations and designing methods for quantifying uncertainty of predictions. We are
also developing Bayesian Force Fields in the FLARE framework that combines rigorous
uncertainty in Gaussian process regression with active learning. Resulting models are
implemented in LAMMPS and are used to perform reactive dynamics simulations of billions
of atoms. Qualifications: Experience with implementation machine learning methods and
development of high-performance scientific software with CPU and GPU parallelization,
knowledge of LAMMPS.

2. Computational investigations of catalytic reactions and ionic transport. The aim is to

use ML-accelerated large-scale dynamics simulations to investigate the evolution of surface
structure in reactive and solvated environments, to discover mechanisms of heterogeneous
reactions, to study ionic diffusion in complex inorganic and polymer electrolytes. Methods will
combine first principles, molecular dynamics, enhanced sampling, and stochastic simulations
with state of the art machine learning force field models. Qualifications: Familiarity with
machine learning interatomic potentials, molecular dynamics, experience with modeling
complex chemical systems, fluency in chemical kinetics and thermodynamics, understanding
of dimensionality reduction and classification methods.

3. Development of machine learning for exchange-correlation functionals. Current work

in the group is focused on improvements and performance optimizations for the recently
developed CIDER formalism for designing non-local XC functionals, with an eye toward
applying the resulting functionals to currently intractable problems in catalysis and energy
storage materials. Effort is aimed at generating training sets with high-order quantum
calculations and designing combined models for the exchange and correlation energy using
non-local features of electronic density and orbitals. Qualifications: Experience with
developing efficient numerical algorithms and modifying electronic structure DFT or quantum
chemistry software (e.g. Quantum Espresso, PySCF, GPAW), fluency with electronic
structure theory and quantum chemistry, experience with machine learning regression
methods.

Preferred start date as soon as possible but flexible.

Documents should include a full CV, cover letter summarizing your experience, list of
reference contacts, and up to 3 publications.

Basic Qualifications PhD in Physics, Chemistry, Materials Science, Computer Science, Applied Mathematics or
related fields by the time the appointment begins.

Additional Qualifications

Special Instructions Applicants should include a full CV, cover letter summarizing your experience, list of
reference contacts (minimum of 3), and up to 3 publications.

SEAS is dedicated to building a diverse and welcoming community and we strongly

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Harvard Academic Positions | Postdoctoral Fellow in Material Science... https://academicpositions.harvard.edu/postings/13221/print_preview

encourage applications from historically underrepresented groups.

Contact Information Prof. Boris Kozinsky

Contact Email bkoz@g.harvard.edu

Equal Opportunity Harvard is an equal opportunity employer and all qualified applicants will receive
Employer consideration for employment without regard to race, color, sex, gender identity, sexual
orientation, religion, creed, national origin, ancestry, age, protected veteran status, disability,
genetic information, military service, pregnancy and pregnancy-related conditions, or other
protected status.

Minimum Number of
3
References Required

Maximum Number of
3
References Allowed

Keywords

Supplemental Questions

Required fields are indicated with an asterisk (*).

Applicant Documents

Required Documents

1. Curriculum Vitae
2. Cover Letter

Optional Documents

1. Publication
2. Publication 2
3. Publication 3

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