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

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...

Electronic annealing Fermi operator expansion for DFT calculations on metallic systems.

Density Functional Theory (DFT) calculations with computational effort which increases linearly with the number of atoms (linear-scaling DFT) have been successfully developed for insulators, taking advantage of the exponential decay of the one-particle density matrix. For metallic systems, the density matrix is also expected to decay exponentially at finite electronic temperature and linear-sca...

Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms.

The recent progress of linear-scaling or O(N) methods in density functional theory (DFT) is remarkable. Given this, we might expect that first-principles molecular dynamics (FPMD) simulations based on DFT could treat more realistic and complex systems using the O(N) technique. However, very few examples of O(N) FPMD simulations exist to date, and information on the accuracy and reliability of t...

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