CONQUEST: a local orbital, large-scale DFT code

CONQUEST is a local orbital density functional theory (DFT) code, capable of massively parallel operation with excellent scaling. It uses a local orbital basis to represent the Kohn-Sham eigenstates or the density matrix. CONQUEST can be applied to atoms, molecules, liquids and solids, but is particularly efficient for large systems. The code can find the ground state using exact diagonalisation of the Hamiltonian or via a linear scaling approach. The code has demonstrated scaling to over 2,000,000 atoms and 200,000 cores when using linear scaling, and over 3,400 atoms and 850 cores with exact diagonalisation. CONQUEST can perform structural relaxation (including unit cell optimisation) and molecular dynamics (in NVE, NVT and NPT ensembles with a variety of thermostats).

Getting Started

User Guide

Tutorials

Theory

Get in touch

  • If you have suggestions for developing the code, please use GitHub issues. The developers cannot guarantee to offer support, though we will try to help.

  • Report bugs, or suggest features on GitHub issues. View the source code on the main GitHub page.

  • You can ask for help and discuss any problems that you may have on the Conquest mailing list (to register for this list, please send an email to mlsystem@ml.nims.go.jp with the subject “sub conquest-user”, though please note that, for a little while, some of the system emails may be in Japanese; you will receive a confirmation email to which you should simply reply without adding any text).

Licence

CONQUEST is available freely under the open source MIT Licence. We ask that you acknowledge use of the code by citing appropriate papers, which will be given in the output file (a BiBTeX file containing these references is also output). The key CONQUEST references are:

  • D. R. Bowler, T. Miyazaki and M. J. Gillan, J. Phys. Condens. Matter 14, 2781–2798 (2002)

  • T. Miyazaki, D. R. Bowler, R. Choudhury and M. J. Gillan, J. Chem. Phys. 121, 6186–6194 (2004)

  • D. R. Bowler, R. Choudhury, M. J. Gillan and T. Miyazaki, phys. stat. sol. b 243, 989–1000 (2006)