English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Parameter-free hybrid functional based on an extended Hubbard model: DFT+U+V

Tancogne-Dejean, N., & Rubio, A. (2019). Parameter-free hybrid functional based on an extended Hubbard model: DFT+U+V.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/21.11116/0000-0005-4414-8 Version Permalink: http://hdl.handle.net/21.11116/0000-0005-4415-7
Genre: Paper

Files

show Files
hide Files
:
1911.10813.pdf (Preprint), 493KB
Name:
1911.10813.pdf
Description:
Downloaded from arxiv.org: 2019-11-26
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
2019
Copyright Info:
© the Author(s)

Locators

show
hide
Locator:
https://arxiv.org/abs/1911.10813 (Preprint)
Description:
-

Creators

show
hide
 Creators:
Tancogne-Dejean, N.1, 2, 3, Author              
Rubio, A.1, 2, 3, 4, 5, Author              
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Center for Free-Electron Laser Science, ou_persistent22              
3European Theoretical Spectroscopy Facility (ETSF), ou_persistent22              
4Nano-Bio Spectroscopy Group, Universidad del Paìs Vasco, ou_persistent22              
5Center for Computational Quantum Physics (CCQ), The Flatiron Institute, ou_persistent22              

Content

show
hide
Free keywords: -
 Abstract: In this article, we propose an energy functional at the level of DFT+U+V that allows us to compute self-consistently the values of the on-site interaction, Hubbard U and Hund J, as well as the intersite interaction V. This functional extends the previously proposed ACBN0 functional [Phys. Rev. X 5, 011006 (2015)]. We show that this ab initio and self-consistent pseudo-hybrid functional yield improved electronic properties for a wide range of materials, ranging from sp materials to strongly-correlated materials. This functional can also be seen as an alternative general and systematic way to construct parameter-free hybrid functionals, based on the extended Hubbard model and a selected set of Coulomb integrals, and might be use to propose novel approximations. By extending the DFT+U method to materials where strong local and nonlocal interactions are relevant, this work opens the door to the ab initio study the electronic ionic and optical properties of a larger class of strongly correlated materials in and out of equilibrium.

Details

show
hide
Language(s): eng - English
 Dates: 2019-11-25
 Publication Status: Published online
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Type: No review
 Identifiers: arXiv: 1911.10813
 Degree: -

Event

show

Legal Case

show

Project information

show

Source

show