Trends in Atomistic Simulation Software Usage [Article v1.0]

  • Leopold Talirz Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, Valais, École Polytechnique Fédérale de Lausanne, CH-1951 Sion, Switzerland and Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland https://orcid.org/0000-0002-1524-5903
  • Luca M. Ghiringhelli The NOMAD Laboratory at the Fritz Haber Institute of the Max Planck Society and Humboldt University, Berlin, Germany https://orcid.org/0000-0001-5099-3029
  • Berend Smit Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, Valais, École Polytechnique Fédérale de Lausanne, CH-1951 Sion, Switzerland and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland https://orcid.org/0000-0003-4653-8562
Keywords: molecular simulation, molecular dynamics, perpetual reviews, quantum mechanics

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.

Word cloud of molecular simulation programs
Published
2021-10-25
How to Cite
Talirz, L., Ghiringhelli, L. M., & Smit, B. (2021). Trends in Atomistic Simulation Software Usage [Article v1.0]. Living Journal of Computational Molecular Science, 3(1), 1483. https://doi.org/10.33011/livecoms.3.1.1483
Section
Articles