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
1 code implementation • 23 Jul 2019 • Giovanni Pizzi, Valerio Vitale, Ryotaro Arita, Stefan Blügel, Frank Freimuth, Guillaume Géranton, Marco Gibertini, Dominik Gresch, Charles Johnson, Takashi Koretsune, Julen Ibañez-Azpiroz, Hyungjun Lee, Jae-Mo Lihm, Daniel Marchand, Antimo Marrazzo, Yuriy Mokrousov, Jamal I. Mustafa, Yoshiro Nohara, Yusuke Nomura, Lorenzo Paulatto, Samuel Poncé, Thomas Ponweiser, Junfeng Qiao, Florian Thöle, Stepan S. Tsirkin, Małgorzata Wierzbowska, Nicola Marzari, David Vanderbilt, Ivo Souza, Arash A. Mostofi, Jonathan R. Yates
Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states.
Materials Science Computational Physics
1 code implementation • 7 Feb 2020 • John Bonini, David Vanderbilt, Karin M. Rabe
In this work, we present a physically motivated approach for predicting the experimentally measured switching polarization that involves separating the change in phase between two states into as many gauge-invariant smaller phase changes as possible.
Materials Science Strongly Correlated Electrons
no code implementations • 8 Sep 2018 • Nicodemos Varnava, David Vanderbilt
In the case of AIAO ordering, we show that it is possible to construct a topological state with no protected metallic states on boundaries of any dimension (surfaces, hinges, or corners), although chiral hinge modes do occur for many surface configurations.
Materials Science Mesoscale and Nanoscale Physics
no code implementations • 24 Dec 2020 • Prativa Pramanik, Sobhit Singh, Mouli Roy Chowdhury, Sayandeep Ghosh, Vasant Sathe, Karin M. Rabe, David Vanderbilt, Mohindar S. Seehra, Subhash Thota
GeCo$_2$O$_4$ is a unique system in the family of cobalt spinels ACo$_2$O$_4$ (A= Sn, Ti, Ru, Mn, Al, Zn, Fe, etc.)
Materials Science Mesoscale and Nanoscale Physics
no code implementations • 26 Jan 2021 • Tomáš Rauch, Thomas Olsen, David Vanderbilt, Ivo Souza
The topology of electronic states in band insulators with mirror symmetry can be classified in two different ways.
Mesoscale and Nanoscale Physics