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Related Experiment Video

Updated: Jul 15, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

A Perspective on Sustainable Computational Chemistry Software Development and Integration.

Rosa Di Felice^1,2, Maricris L Mayes³, Ryan M Richard⁴

¹Departments of Physics and Astronomy and Quantitative and Computational Biology, University of Southern California, Los Angeles, California 90089, United States.

Journal of Chemical Theory and Computation

|September 28, 2023

Summary

This summary is machine-generated.

Computational quantum chemistry software is advancing, but exascale computing presents challenges. Addressing software sustainability and interoperability is crucial for future scientific discoveries using these powerful resources.

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Area of Science:

Computational quantum chemistry
High-performance computing
Computational science

Background:

Quantum chemistry software enables prediction of chemical properties.
Exascale computing introduces new computational paradigms and challenges.
Software sustainability and interoperability are critical issues in computational chemistry.

Purpose of the Study:

Discuss software infrastructure needs for exascale resources.
Outline a forward strategy for computational chemistry software development.
Identify investments for next-generation scientific discovery.

Main Methods:

Review of current computational quantum chemistry software capabilities.
Analysis of challenges posed by exascale technologies.
Discussion of strategies for sustainable and interoperable software development.

Main Results:

Exascale computing requires flexible software strategies.
Prioritizing sustainability and interoperability is essential.
Investment in software infrastructure is needed for future scientific tools.

Conclusions:

Adapting computational chemistry software to exascale is vital.
Strategic investments will unlock new scientific frontiers.
Interoperable and sustainable software will drive future discoveries.