# Highly accurate local basis sets for large-scale DFT calculations in CONQUEST

## TL;DR

This paper introduces optimized local basis sets for large-scale DFT calculations in the Conquest code, enabling accurate modeling of systems with over 1,000 atoms by comparing results to plane wave benchmarks.

## Contribution

It presents a method for generating consistent, well-converged pseudo-atomic basis sets tailored for large-scale DFT simulations in Conquest.

## Key findings

- Basis sets achieve high accuracy compared to plane wave results
- Effective for a variety of materials
- Enables large-scale DFT calculations beyond 1,000 atoms

## Abstract

Given the widespread use of density functional theory (DFT), there is an increasing need for the ability to model large systems (beyond 1,000 atoms). We present a brief overview of the large-scale DFT code Conquest, which is capable of modelling such large systems, and discuss approaches to the generation of consistent, well-converged pseudo-atomic basis sets which will allow such large scale calculations. We present tests of these basis sets for a variety of materials, comparing to fully converged plane wave results using the same pseudopotentials and grids.