Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Automated quantum conductance calculations using maximally-localised Wannier functions
 
research article

Automated quantum conductance calculations using maximally-localised Wannier functions

Shelley, M.
•
Poilvert, N.
•
Mostofi, A. A.
Show more
2011
Computer Physics Communications

A robust, user-friendly, and automated method to determine quantum conductance in quasi-one-dimensional systems is presented. The scheme relies upon an initial density-functional theory calculation in a specific geometry after which the ground-state eigenfunctions are transformed to a maximally-localised Wannier function (MLWF) basis. In this basis, our novel algorithms manipulate and partition the Hamiltonian for the calculation of coherent electronic transport properties within the Landauer-Buttiker formalism. Furthermore, we describe how short-ranged Hamiltonians in the MLWF basis can be combined to build model Hamiltonians of large (>10,000 atom) disordered systems without loss of accuracy. These automated algorithms have been implemented in the Wannier90 code (Mostofi et al., 2008) [1], which is interfaced to a number of electronic structure codes such as Quantum-ESPRESSO, Ablnit, Wien2k, SIESTA and FLEUR. We apply our methods to an Al atomic chain with a Na defect, an axially heterostructured Si/Ge nanowire and to a spin-polarised defect on a zigzag graphene nanoribbon. (C) 2011 Elsevier B.V. All rights reserved.

  • Details
  • Metrics
Type
research article
DOI
10.1016/j.cpc.2011.05.017
Author(s)
Shelley, M.
Poilvert, N.
Mostofi, A. A.
Marzari, N.  
Date Issued

2011

Published in
Computer Physics Communications
Volume

182

Issue

10

Start page

2174

End page

2183

Subjects

Electronic structure

•

Density-functional theory

•

Transport

•

Wannier

•

function

•

Wannier90

•

surface-band calculations

•

silicon nanowires

•

transport-properties

•

electron-transport

•

simple scheme

•

pseudopotentials

•

nanostructures

•

devices

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
THEOS  
Available on Infoscience
June 29, 2012
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/83007
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés