Concept
Wannier function
Related publications (69)
High-throughput screening of Weyl semimetals
Nicola Marzari, Davide Campi, Davide Grassano
Topological Weyl semimetals represent a novel class of nontrivial materials, where band crossings with linear dispersions take place at generic momenta across reciprocal space. These crossings give rise to low -energy properties akin to those of Weyl fermi ...
College Pk2024Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows
Giovanni Pizzi, Antimo Marrazzo, Junfeng Qiao, Miki Bonacci, Andrea Ferretti
The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and implementations ...
NATURE PORTFOLIO2023HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory
Nicola Marzari, Iurii Timrov, Matteo Cococcioni
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V ) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive superce ...
ELSEVIER2022Wannier90 as a community code: new features and applications
Nicola Marzari, Giovanni Pizzi, Marco Gibertini, Antimo Marrazzo, Hyungjun Lee, Junfeng Qiao, Samuel Poncé, Lorenzo Paulatto, Daniel John Gilles Marchand
Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representi ...
2020