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RAP opportunity at National Institute of Standards and Technology     NIST

First Principles Materials Modeling and Materials Discovery


Material Measurement Laboratory, Materials Measurement Science Division

opportunity location
50.64.31.C0595 Gaithersburg, MD

NIST only participates in the February and August reviews.


name email phone
Kevin Francis Garrity 781.264.8936


First principles calculations, usually based on density functional theory (DFT), are a crucial aspect of modern materials physics research. This computational approach, incorporating quantum mechanics, can help materials research by a) directly simulating and interpreting experiments, b) establishing relationships between material structure and properties, and c) predicting new phenomena and discovering improved materials for applications.

My efforts in this area use a variety of modeling approaches to answer questions on materials systems of interest, often in direct collaboration with NIST experiments. The materials systems we have studied recently include semiconductors, topological materials, 2D materials, magnetic materials, dielectrics and ferroelectrics, thermoelectrics, and nanomaterials. Computational modeling approaches include high-throughput computation (see, predictive tight-binding analysis (see, cluster expansion, classical potential development, and machine learning. 

In addition to work on specific problems, I work on developing new first principles-based modeling approaches, including parameterized tight binding. 

Successful candidates will have experience in some aspect of atomic-scale materials modeling. Familiarity with first principles techniques is a plus, as are ideas on how to apply these techniques in new ways or to answer relevant materials questions. Please contact me for further information or to develop a specific project proposal.


1) "Fast and accurate prediction of material properties with three-body tight-binding model for the periodic table"

2) "Magnon-phonon hybridization in 2D antiferromagnet MnPSe3"

3) "Recent progress in the JARVIS infrastructure for next-generation data-driven materials design"

key words
first principles; density functional theory; DFT; topological materials; materials modeling; magnetic; 2D materials; tight-binding; ferroelectrics; high-throughput


Citizenship:  Open to U.S. citizens
Level:  Open to Postdoctoral applicants


Base Stipend Travel Allotment Supplementation
$82,764.00 $3,000.00
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