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.
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.
You can find out more about Conquest in these pages:
CONQUEST is used to provide ab initio MD data for fitting machine learning forces
CONQUEST is used to study the alignment of ferroelectric domain walls with surface trenches in lead titanate thin films
CONQUEST is used to study a cobalt phosphide catalyst for hydrogenation of furfural derivatives
CONQUEST is used to study topologically protected vortices and ferromagnetic domain walls in YGaO3
CONQUEST is used to study the polarisation textures of lead titanate (PbTiO3, PTO) films