UCL  IRIS
Institutional Research Information Service
UCL Logo
Please report any queries concerning the funding data shown on the profile page to:

http://www.ucl.ac.uk/finance/secure/research/post_award
Please report any queries concerning the student data shown on the profile page to:

Email: portico-services@ucl.ac.uk

Help Desk: http://www.ucl.ac.uk/ras/portico/helpdesk
Publication Detail
Linear Scaling Constrained Density Functional Theory in CONQUEST
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Sena AMP, Miyazaki T, Bowler DR
  • Publisher:
    AMER CHEMICAL SOC
  • Publication date:
    04/2011
  • Pagination:
    884, 889
  • Journal:
    J CHEM THEORY COMPUT
  • Volume:
    7
  • Issue:
    4
  • Print ISSN:
    1549-9618
  • Language:
    EN
  • Keywords:
    ELECTRONIC-STRUCTURE TECHNIQUES, PHOTOSYNTHETIC REACTION-CENTER, CHARGE-TRANSPORT, RECENT PROGRESS, DNA, CONDUCTANCE, EXCHANGE, SYSTEMS, FLUORESCENCE, ADSORPTION
  • Addresses:
    Bowler, DR
    UCL
    London Ctr Nanotechnol
    London
    WC1E 6BT
    England

    UCL
    Dept Phys & Astron
    London
    WC1E 6BT
    England
Abstract
The constrained density functional theory (cDFT) formalism is implemented in the linear scaling density functional theory (DFT) code CONQUEST. This will enable the simulation of electron-transfer processes in large biologically and technologically relevant systems. The Becke weight population scheme is chosen to define the constraint, as it enables force components to be calculated both analytically and efficiently in a linear scaling code. It is demonstrated that the imposition of a constraint is not affected by the truncation of the density matrix. Demonstration calculations are performed on charge-separated excited states in small biphenyl molecules, and cDFT is found to produce accurate energy and geometry changes for this system. The capability of the method is shown in calculations on poly phenylene-vinylene oligomers and a hydrated DNA 10-mer.
Publication data is maintained in RPS. Visit https://rps.ucl.ac.uk
 More search options
UCL Authors
Dept of Physics & Astronomy
University College London - Gower Street - London - WC1E 6BT Tel:+44 (0)20 7679 2000

© UCL 1999–2011

Search by