Challenges in Large Scale Quantum Mechanical Calculations

TL;DR

This paper reviews the progress, challenges, and future prospects of large-scale quantum mechanical calculations, highlighting their expanding applications across scientific disciplines.

Contribution

It provides a comprehensive overview of the current state, challenges, and opportunities in large-scale quantum mechanical simulations, emphasizing recent advancements and interdisciplinary potential.

Findings

Quantum calculations now handle systems with thousands of atoms.

Growing interdisciplinary applications of electronic structure calculations.

Significant challenges remain in scaling and computational efficiency.

Abstract

During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles calculations of systems containing up to a few hundred atoms have become a standard in many branches of science. The sizes of the systems which can be simulated have increased even further during recent years, and quantum-mechanical calculations of systems up to many thousands of atoms are nowadays possible. This opens up new appealing possibilities, in particular for interdisciplinary work, bridging together communities of different needs and sensibilities. In this review we will present the current status of this topic, and will also give an outlook on the vast multitude of applications, challenges and opportunities stimulated by electronic structure calculations, making this field an important working tool and bringing together researchers of many different domains.