Welcome to the CONQUEST web site.

CONQUEST is a large scale DFT electronic structure code, capable of both diagonalisation and linear scaling, or O(N), calculations. It has been developed jointly by NIMS (National Institute for Materials Science, Japan) and UCL. The code is designed to perform DFT calculations on very large systems (containing tens of thousands, hundreds of thousands or even millions of atoms). It can be run at different levels of precision, ranging from ab initio tight binding up to full DFT with plane wave accuracy. It is capable of operation on a range of platforms from workstations up to high performance computing centres. These web pages contain information on the code, and its applications, as well as separate areas for developers.

CONQUEST is now available as an open source project under an MIT licence. A recent comprehensive overview has been published: J. Chem. Phys. 152, 164112 (2020); a freely available copy is on arXiv.

While it is a complete, robust code, we are designating this release as a pre-release, as there are some changes that will be made over the next few months to improve the user-friendliness of the code.

At present, we are looking for early adopters to use the code, submit bug reports and suggestions improvement. We particularly welcome new developers of the code. The present roadmap for the code can be seen on the GitHub issues page.

If you are interested in more details about O(N) methods, you can find a comprehensive review which we wrote here (external link), also available on arXiv.

You can find out more about Conquest in these pages:

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