Trends in atomistic simulation software usage

Abstract

Driven by the unprecedented computational power available to scientific research, the use of computers in solid-state physics, chemistry and materials science has been on a continuous rise. This review focuses on the software used for the simulation of matter at the atomic scale. We provide a comprehensive overview of major codes in the field, and analyze how citations to these codes in the academic literature have evolved since 2010. An interactive version of the underlying data set is available at https://atomistic.software .

arXiv comment11 pages, 9 figures

References in corpus (3)

• CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
• Recent developments in the PySCF program package
• ELSI -- An Open Infrastructure for Electronic Structure Solvers

Cited by in corpus (5)

• Large scale quantum chemistry with Tensor Processing Units
• The Wannier Function Software Ecosystem for Materials Simulations
• The Enduring Relevance of Semiempirical Quantum Mechanics
• Model selection in atomistic simulation
• Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app