# A parallel orbital-updating based plane-wave basis method for electronic structure calculations

## TL;DR

This paper introduces a novel parallel orbital-updating plane-wave basis method for electronic structure calculations, enabling efficient large-scale computations with enhanced reliability on supercomputers.

## Contribution

It presents a new parallel orbital-updating approach with two-level parallelization and two modified methods, improving scalability and efficiency over traditional plane-wave methods.

## Key findings

- More reliable for large-scale calculations
- Enhanced efficiency on modern supercomputers
- Supports two-level parallelization

## Abstract

Motivated by the recently proposed parallel orbital-updating approach in real space method, we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue problems. In addition, we propose two new modified parallel orbital-updating methods. Compared to the traditional plane-wave methods, our methods allow for two-level parallelization, which is particularly interesting for large scale parallelization. Numerical experiments show that these new methods are more reliable and efficient for large scale calculations on modern supercomputers