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Conquest v1.1 released (No replies)

davidbowler
1 year ago
davidbowler 1 year ago

We are very pleased to announce the release of v1.1 of CONQUEST, a large-scale and linear scaling DFT code, capable of modelling thousands of atoms with exact diagonalisation and millions of atoms with linear scaling.  This is the first full release of CONQUEST, featuring a significant number of changes:

  • Reworking output completely for clarity and concision

  • Implementation of the stabilised quasi-Newton method (SQNM) for robust, efficient structural optimisation

  • Compatibility with LibXC v5 and ASE

  • Implementation of spin polarisation for multi-site orbitals

  • Updates to pseudopotential and pseudo-atomic orbital (PAO) generation and defaults for better accuracy and robustness

  • Post-processing tools for DOS, charge density and STM image simulation (VESTA, Gaussian, VMD compatible)

  • Identified and fixed many bugs

CONQUEST is freely available under an MIT licence.  It runs well on a wide range of hardware, from laptops to HPC centres, and we encourage the community to use the code widely.  Interested developers are always welcome to join the team - please contact one of us for more in-depth discussion.

CONQUEST GitHub: https://github.com/OrderN/CONQUEST-release

CONQUEST manual: https://conquest.readthedocs.io/en/latest/index.html

David Bowler (UCL), Tsuyoshi Miyazaki (NIMS), Ayako Nakata (NIMS), Lionel Truflandier (U. Bordeaux)




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Ab initio (from electronic structure) calculation of complex processes in materials