2 code implementations • 3 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
no code implementations • 2 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
1 code implementation • 24 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
1 code implementation • 31 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
