Concept
Fonction de Wannier
Publications associées (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 PORTFOLIO2023Automated mixing of maximally localized Wannier functions into target manifolds
Nicola Marzari, Giovanni Pizzi, Junfeng Qiao
Maximally localized Wannier functions (MLWFs) are widely used in electronic-structure calculations. We have recently developed automated approaches to generate MLWFs that represent natural tight-binding sets of atomic-like orbitals; these describe accurate ...
Berlin2023HP - 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 ...
ELSEVIER2022Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction
Alfredo Pasquarello, Julia Anna Wiktor, Sai Lyu
We study the water dehydrogenation reaction at the BiVO4(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid functional level. We investigate the pathway and the kinetic barrier for the adi ...
AMER CHEMICAL SOC2022Irvsp: To obtain irreducible representations of electronic states in the VASP
We present an open-source program irvsp, to compute irreducible representations of electronic states for all 230 space groups with an interface to the Vienna ab-initio Simulation Package. This code is fed with plane-wave-based wavefunctions (e.g. WAVECAR) ...
ELSEVIER2021Wannier90 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 ...
2020Crystalline and correlated phases in two-dimensional transition metal dichalcogenides
This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX (where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...
EPFL2019Crystal field, ligand field, and interorbital effects in two-dimensional transition metal dichalcogenides across the periodic table
Oleg Yazyev, Diego José Pasquier
Two-dimensional (2D) transition metal dichalcogenides (TMDs) exist in two polymorphs, referred to as 1T and 1H, depending on the coordination sphere of the transition metal atom. The broken octahedral and trigonal prismatic symmetries lead to different cry ...
IOP PUBLISHING LTD2019Two-Dimensional Conical Dispersion in ZrTe5 Evidenced by Optical Spectroscopy
Zirconium pentatelluride was recently reported to be a 3D Dirac semimetal, with a single conical band, located at the center of the Brillouin zone. The cone's lack of protection by the lattice symmetry immediately sparked vast discussions about the size an ...
AMER PHYSICAL SOC2019