Large scale and linear scaling DFT with the CONQUEST code

OF THE MONTH : " Linear - scaling DFT calculations with the CONQUEST code " Linear - scaling DFT calculations with the CONQUEST code

We outline the main ideas underlying the CONQUEST code for first-principles modelling of systems containing many thousands of atoms, focusing on the algorithms used to achieve linear-scaling of the cpu and memory requirements with number of atoms, and the strategies for implementing the algorithms so as to achieve good parallel scaling on parallel computers. We note that the code can be run at ...

Developments and applications of a linear-scaling DFT code CONQUEST

We report our recent progress in developments and applications of our linear-scaling DFT code CONQUEST. The code is efficient on massively parallel computers and has an ability to treat the systems containing more than ten thousands of atoms. The code is based on the strategy of minimizing the total energy with respect to the Kohn-Sham density matrix, and the practical techniques for implementi...

Linear-scaling first-principles molecular dynamics of complex biological systems with the Conquest code

Recent progress with large-scale ab initio calculations: the CONQUEST code

While the success of density functional theory (DFT) has led to its use in a wide variety of fields such as physics, chemistry, materials science and biochemistry, it has long been recognised that conventional methods are very inefficient for large complex systems, because the memory requirements scale as N and the cpu requirements as N (where N is the number of atoms). The principles necessary...

Optimized multi-site local orbitals in the large-scale DFT program CONQUEST.

We introduce numerical optimization of multi-site support functions in the linear-scaling DFT code CONQUEST. Multi-site support functions, which are linear combinations of pseudo-atomic orbitals on a target atom and those neighbours within a cutoff, have been recently proposed to reduce the number of support functions to the minimal basis while keeping the accuracy of a large basis [J. Chem. Th...