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Updated: Dec 24, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure

Stefan Seritan^1,2, Keiran Thompson^1,2, Todd J Martínez^1,2

¹Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, United States.

Journal of Chemical Information and Modeling

|April 9, 2020

Summary

This summary is machine-generated.

TeraChem Cloud provides on-demand electronic structure calculations using traditional and cloud resources. This high-performance computing service enhances accessibility to hardware accelerators like GPUs for computational chemistry.

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Last Updated: Dec 24, 2025

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Published on: January 7, 2019

Area of Science:

Computational Chemistry
High-Performance Computing
Quantum Chemistry

Background:

Interoperability and use of non-traditional compute resources are crucial for computational chemistry.
Encapsulation and commoditization of electronic structure calculations are becoming increasingly important.

Purpose of the Study:

To present TeraChem Cloud, a high-performance computing service (HPCS) for on-demand electronic structure calculations.
To enhance the accessibility and flexibility of computational chemistry resources.

Main Methods:

Developed a scalable and portable framework using web technologies and containerization.
Integrated traditional HPC clusters and cloud-based hardware for distributed calculations.
Enabled interactive development on laptops with distributed computation on available resources.

Main Results:

Demonstrated large-scale density functional theory (DFT) calculations (300,000 evaluations).
Successfully reproduced 300 fs of nonadiabatic dynamics using over 50 GPUs in a commercial cloud.
Performed cost-performance analysis comparing traditional nodes and commercial cloud providers.

Conclusions:

TeraChem Cloud significantly increases accessibility to hardware accelerators like GPUs.
Commercial cloud offers competitive rates for short-term, large-scale calculations, while traditional nodes are cost-effective long-term.
The framework supports flexible development and integration of new electronic structure packages.