Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Kevin Garrity (Fed)

Research Physicist, Materials Structure and Data Group

I am a computational materials scientist / theoretical condensed matter physicist. My research consists most frequently of using first principles computational tools, such as density functional theory (DFT), to understand and predict the properties of useful new materials. These calculations are used to both lead experiments into useful new areas and help understand previous experimental findings.

Within that framework, I have worked on many different materials types and materials properties, including surfaces and interfaces, ferroelectrics, topological insulators, thermoelectrics, catalysts, and semiconductors, as well as on computational techniques like pseudopotentials.

Some of my work at NIST has focused on using high-throughput computational techniques, where a large database of materials is screened computationally to assess the suitability of individual materials for a particular application. First principles calculations are ideal for an initial screening procedure, as they do not require experimental input and can potentially be applied to hundreds or thousands of materials automatically. After the initial computationally efficient screening, the most promising materials can be subjected to further theoretical or experimental consideration.

In addition, I use modeling of large databases to prediction new materials properties, for example with advanced tight-binding.

See also: ,


JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods

Kamal Choudhary, Daniel Wines, Kevin Garrity, aldo romero, Jaron Krogel, Kayahan Saritas, Panchapakesan Ganesh, Paul Kent, Pascal Friederich, Vishu Gupta, Ankit Agrawal, Pratyush Tiwary, ichiro takeuchi, Robert Wexler, Arun Kumar Mannodi-Kanakkithodi, Avanish Mishra, Kangming Li, Adam Biacchi, Francesca Tavazza, Ben Blaiszik, Jason Hattrick-Simpers, Maureen E. Williams
Reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of
Created December 10, 2018, Updated May 8, 2023