no code implementations • 18 Jul 2022 • Mohammad Tohidi Vahdat, Kumar Agrawal Varoon, Giovanni Pizzi
It is thus crucial to be able to identify accurately and efficiently if bulk three-dimensional (3D) materials are formed by layers held together by a weak binding energy that, thus, can be potentially exfoliated into 2D materials.
no code implementations • 27 Mar 2020 • Leopold Talirz, Snehal Kumbhar, Elsa Passaro, Aliaksandr V. Yakutovich, Valeria Granata, Fernando Gargiulo, Marco Borelli, Martin Uhrin, Sebastiaan P. Huber, Spyros Zoupanos, Carl S. Adorf, Casper W. Andersen, Ole Schütt, Carlo A. Pignedoli, Daniele Passerone, Joost VandeVondele, Thomas C. Schulthess, Berend Smit, Giovanni Pizzi, Nicola Marzari
Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling.
Materials Science Computational Physics J.2; I.6; H.4
2 code implementations • 1 Sep 2019 • Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo, Jonathan R. Yates, Nicola Marzari, Arash A. Mostofi
Maximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration and to build accurate tight-binding models for scale-bridging simulations.
Computational Physics Materials Science
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
2 code implementations • 20 Feb 2016 • Yoyo Hinuma, Giovanni Pizzi, Yu Kumagai, Fumiyasu Oba, Isao Tanaka
An algorithm, for any crystal, to derive a unique description of the crystal structure together with a recommended band path is indispensable for this task.
Materials Science