CONQUEST is a linear scaling DFT code which can be run at a number of different levels of accuracy (from non-self-consistent ab initio tight binding up to plane-wave accuracy full DFT). It features two different basis sets (pseudo-atomic orbitals and B-splines), compatibility with SIESTA pseudo-atomic orbitals and the ONCVPSP pseudopotentials (e.g. the PseudoDojo library) and the ability to perform exact diagonalisation as well as linear scaling solution. It runs on a wide variety of platforms, from laptops to massively parallel systems, but requires a parallel environment for execution. It is written in FORTRAN90 and MPI.

CONQUEST is now available under an open-source MIT licence as a pre-release (for more details see here) on GitHub.

The groups using CONQUEST around the world are based in:

  • UCL, London, UK
  • NIMS, Tsukuba, Japan
  • RIKEN, Japan
  • Osaka University, Japan
  • Tottori University, Japan
  • Bordeaux University, France
  • Army Research Labs, USA
  • Spanish National Cancer Research Centre
  • Tokyo University of Science, Japan

As with all linear scaling codes, CONQUEST works well for systems with localised electronic structure, i.e. insulators, semiconductors and molecules. The development team has applied it to semiconductor surfaces and biomolecules with extremely good results.

We have also developed exact diagonalisation routines for the code, and have invested time in k-point parallelisation and optimisation for metallic systems. The code offers an efficient route to accurate, exact simulations of metals.