Large-scale DFT methods for calculations of materials with complex structures

TL;DR

This paper reviews the multi-site support function (MSSF) method within the CONQUEST code, highlighting its ability to perform large-scale DFT calculations efficiently on complex materials while maintaining accuracy.

Contribution

It introduces and assesses the MSSF method for large-scale DFT calculations, demonstrating its effectiveness across various complex materials and large systems.

Findings

MSSFs reduce computational time while maintaining accuracy.

Validated MSSFs for materials like Si, Al, Fe, NiO, and hydrated DNA.

MSSFs enable precise simulations of large, complex systems with thousands of atoms.

Abstract

Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the multi-site support function (MSSF) method, in the CONQUEST code. MSSFs are linear combinations of the basis functions which belong to a group of atoms in a local region. The method can reduce the computational time while preserving accuracy. The accuracy of MSSFs has been assessed for bulk Si, Al, Fe and NiO and hydrated DNA, which demonstrate the applicability of the MSSFs for varied materials. The applications of MSSFs on large systems with several thousand atoms, which have complex interfaces and non-periodic structures, indicate that the MSSF method is promising for precise investigations of materials with complex structures.