CONQUEST: Large-scale DFT calculations

CONQUEST is a DFT code designed for large-scale calculations, with excellent parallelisation. It gives a consistent, exact diagonalisation approach for systems from 1 to 10,000+ atoms, and brings the possibility of linear scaling calculations on over 1,000,000 atoms. The code has been demonstrated on scaling to nearly 200,000 cores and 2,000,000 atoms.

Capabilities

CONQUEST can perform static electronic structure calculations (including DOS and band structure calculations), structural relaxation, molecular dynamics (with NVE, NVT and NPT ensembles all implemented) and simulation cell optimisation. It can output energies, forces and stresses as well as density of states, charge density, orbital density and Tersoff-Hamann STM images. The facility to perform delta-SCF and cDFT calculations is available. The code can use LibXC for access to a wide variety of exchange-correlation functionals.

The basis sets used are primarily pseudo-atomic orbitals (PAOs), generated by a utility provided in the package. The PAOs can be used as primitive basis sets, and as basis functions for multi-site support functions (MSSF) to allow large-scale diagonalisation calculations (up to several thousand atoms). Linear scaling calculations with on-site support functions or small PAO basis sets are also possible.

CONQUEST reads pseudopotentials produced by Don Hamann's ONCVPSP code, and is fully compatible with the the PseudoDojo and SG15 databases. It can also read the .ion files produced by Siesta, using both the pseudopotentials and pseudo-atomic orbitals (PAOs) in those files. CONQUEST integrates with ASE, the atomic simulation environment.

The manual is provided with the release (see the docs directory) but is also available on ReadTheDocs.

DOI

The DOI for all versions of CONQUEST is here; you can find a DOI for each version under this umbrella DOI (which will resolve to the latest version). Please use the DOI for the specific version you have used in any given study.

Version number

CONQUEST is now at version 1.3 (tag:v1.3)