Calculations on millions of atoms with DFT: Linear scaling shows its potential

TL;DR

This paper demonstrates that the Conquest linear scaling DFT code can perform calculations on millions of atoms efficiently, showing near-perfect linear and parallel scaling on modern HPC platforms.

Contribution

It introduces the capabilities of the Conquest code to perform large-scale DFT calculations with excellent scaling on high-performance computing systems.

Findings

Achieves near-perfect linear scaling on millions of atoms

Demonstrates effective weak parallel scaling

Enables DFT calculations on unprecedented system sizes

Abstract

An overview of the Conquest linear scaling density functional theory (DFT) code is given, focussing particularly on the scaling behaviour on modern high- performance computing (HPC) platforms. We demonstrate that essentially perfect linear scaling and weak parallel scaling (with fixed atoms per processor core) can be achieved, and that DFT calculations on millions of atoms are now possible.