Search Results for author: Kevin F. Garrity

Found 4 papers, 3 papers with code

The Joint Automated Repository for Various Integrated Simulations (JARVIS) for data-driven materials design

2 code implementations3 Jul 2020 Kamal Choudhary, Kevin F. Garrity, Andrew C. E. Reid, Brian DeCost, Adam J. Biacchi, Angela R. Hight Walker, Zachary Trautt, Jason Hattrick-Simpers, A. Gilad Kusne, Andrea Centrone, Albert Davydov, Jie Jiang, Ruth Pachter, Gowoon Cheon, Evan Reed, Ankit Agrawal, Xiaofeng Qian, Vinit Sharma, Houlong Zhuang, Sergei V. Kalinin, Bobby G. Sumpter, Ghanshyam Pilania, Pinar Acar, Subhasish Mandal, Kristjan Haule, David Vanderbilt, Karin Rabe, Francesca Tavazza

The Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated infrastructure to accelerate materials discovery and design using density functional theory (DFT), classical force-fields (FF), and machine learning (ML) techniques.

Materials Science Computational Physics

High-throughput Density Functional Perturbation Theory and Machine Learning Predictions of Infrared, Piezoelectric and Dielectric Responses

no code implementations2 Oct 2019 Kamal Choudhary, Kevin F. Garrity, Vinit Sharma, Adam J. Biacchi, Angela R. Hight Walker, Francesca Tavazza

Many technological applications depend on the response of materials to electric fields, but available databases of such responses are limited.

Materials Science

High-throughput discovery of topological materials using spin-orbit spillage

1 code implementation24 Oct 2018 Kamal Choudhary, Kevin F. Garrity, Francesca Tavazza

After our first screening step, we use Wannier-interpolation to calculate the topological invariants and to search for band crossings in our candidate materials.

Materials Science

Combined cluster and atomic displacement expansion for solid solutions and magnetism

1 code implementation31 Jul 2018 Kevin F. Garrity

Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required.

Materials Science Computational Physics

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